(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C35H40ClN5O4 — CID 11498242

IUPAC(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCOC1(C(=O)NC(C2=Cc3cccnc3C(C3CCN(C(=O)OCC4(C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C35H40ClN5O4/c1-34(10-11-34)20-45-33(43)41-15-8-22(9-16-41)29-25-7-6-24(36)18-26(25)27(17-23-5-4-14-38-30(23)29)31(28-19-37-21-40(28)2)39-32(42)35(44-3)12-13-35/h4-7,14,17-19,21-22,29,31H,8-13,15-16,20H2,1-3H3,(H,39,42)
InChIKeyVEJHXYLJTFXWFQ-UHFFFAOYSA-N
MW630.19 g/mol
LogP6.14
Rot. Bonds8

About (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 11498242) has the molecular formula C35H40ClN5O4 and a molecular weight of 630.19 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID11498242
Molecular FormulaC35H40ClN5O4
Molecular Weight630.19 g/mol
Exact Mass629.28
IUPAC Name(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCOC1(C(=O)NC(C2=Cc3cccnc3C(C3CCN(C(=O)OCC4(C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C35H40ClN5O4/c1-34(10-11-34)20-45-33(43)41-15-8-22(9-16-41)29-25-7-6-24(36)18-26(25)27(17-23-5-4-14-38-30(23)29)31(28-19-37-21-40(28)2)39-32(42)35(44-3)12-13-35/h4-7,14,17-19,21-22,29,31H,8-13,15-16,20H2,1-3H3,(H,39,42)
InChIKeyVEJHXYLJTFXWFQ-UHFFFAOYSA-N
XLogP6.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.19
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11714171
pentan-3-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11541889
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate)
CID 159336478
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142880766
(1-methylcyclopropyl) 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043780
2,2-dimethylpropyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11204432
(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11169512
tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043751
tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate
CID 158891970
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11456241
propan-2-yl N-(2-aminoethyl)-N-[3-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]propyl]carbamate
CID 143701540
butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
CID 143200893

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 11498242) is (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is COC1(C(=O)NC(C2=Cc3cccnc3C(C3CCN(C(=O)OCC4(C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The InChIKey is VEJHXYLJTFXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O4/c1-34(10-11-34)20-45-33(43)41-15-8-22(9-16-41)29-25-7-6-24(36)18-26(25)27(17-23-5-4-14-38-30(23)29)31(28-19-37-21-40(28)2)39-32(42)35(44-3)12-13-35/h4-7,14,17-19,21-22,29,31H,8-13,15-16,20H2,1-3H3,(H,39,42).
What are the key properties of (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 630.19 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).