methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C35H39ClN10O4 — CID 53357237

IUPACmethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CCN(C)CC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C35H39ClN10O4/c1-44-15-17-45(18-16-44)34(48)29-6-4-3-5-28(41-33(47)12-7-24-19-25(36)8-11-32(24)46-22-38-42-43-46)31-20-23(13-14-37-31)27-10-9-26(21-30(27)40-29)39-35(49)50-2/h7-14,19-22,28-29,40H,3-6,15-18H2,1-2H3,(H,39,49)(H,41,47)/b12-7+/t28-,29+/m0/s1
InChIKeyORTSQVKJVXPUFI-AKQQUHDPSA-N
MW699.22 g/mol
LogP4.56
Rot. Bonds6

About methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 53357237) has the molecular formula C35H39ClN10O4 and a molecular weight of 699.22 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID53357237
Molecular FormulaC35H39ClN10O4
Molecular Weight699.22 g/mol
Exact Mass698.28
IUPAC Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CCN(C)CC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C35H39ClN10O4/c1-44-15-17-45(18-16-44)34(48)29-6-4-3-5-28(41-33(47)12-7-24-19-25(36)8-11-32(24)46-22-38-42-43-46)31-20-23(13-14-37-31)27-10-9-26(21-30(27)40-29)39-35(49)50-2/h7-14,19-22,28-29,40H,3-6,15-18H2,1-2H3,(H,39,49)(H,41,47)/b12-7+/t28-,29+/m0/s1
InChIKeyORTSQVKJVXPUFI-AKQQUHDPSA-N
XLogP4.56
TPSA159.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.22
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 53357237) is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CCN(C)CC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is ORTSQVKJVXPUFI-AKQQUHDPSA-N. The full InChI is InChI=1S/C35H39ClN10O4/c1-44-15-17-45(18-16-44)34(48)29-6-4-3-5-28(41-33(47)12-7-24-19-25(36)8-11-32(24)46-22-38-42-43-46)31-20-23(13-14-37-31)27-10-9-26(21-30(27)40-29)39-35(49)50-2/h7-14,19-22,28-29,40H,3-6,15-18H2,1-2H3,(H,39,49)(H,41,47)/b12-7+/t28-,29+/m0/s1.
What are the key properties of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 699.22 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 53357237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).