cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C33H41ClN6O4 — CID 89343891

IUPACcyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H41ClN6O4/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-8-7-13-36-30(22)32(25-12-11-23(34)19-26(25)27)39-14-16-40(17-15-39)33(42)44-24-9-5-6-10-24/h4,7-8,11-13,18-20,24,31-32H,1,5-6,9-10,14-17,21,35H2,2-3H3,(H,37,41)/b28-20-
InChIKeyUMFDLJIWALYVFL-RRAHZORUSA-N
MW621.18 g/mol
LogP4.38
Rot. Bonds9

About cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 89343891) has the molecular formula C33H41ClN6O4 and a molecular weight of 621.18 g/mol. Its IUPAC name is cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID89343891
Molecular FormulaC33H41ClN6O4
Molecular Weight621.18 g/mol
Exact Mass620.29
IUPAC Namecyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H41ClN6O4/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-8-7-13-36-30(22)32(25-12-11-23(34)19-26(25)27)39-14-16-40(17-15-39)33(42)44-24-9-5-6-10-24/h4,7-8,11-13,18-20,24,31-32H,1,5-6,9-10,14-17,21,35H2,2-3H3,(H,37,41)/b28-20-
InChIKeyUMFDLJIWALYVFL-RRAHZORUSA-N
XLogP4.38
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.18
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 89343891) is cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is C=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is UMFDLJIWALYVFL-RRAHZORUSA-N. The full InChI is InChI=1S/C33H41ClN6O4/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-8-7-13-36-30(22)32(25-12-11-23(34)19-26(25)27)39-14-16-40(17-15-39)33(42)44-24-9-5-6-10-24/h4,7-8,11-13,18-20,24,31-32H,1,5-6,9-10,14-17,21,35H2,2-3H3,(H,37,41)/b28-20-.
What are the key properties of cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 621.18 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 89343891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).