ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate

C31H34ClN9O5 — CID 66745033

IUPACethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c(C)[nH]2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C31H34ClN9O5/c1-4-46-30(43)24-8-6-5-7-23(37-27(42)14-9-19-15-20(32)10-13-26(19)41-17-33-39-40-41)29-34-18(2)28(38-29)22-12-11-21(16-25(22)36-24)35-31(44)45-3/h9-17,23-24,36H,4-8H2,1-3H3,(H,34,38)(H,35,44)(H,37,42)/t23-,24-/m0/s1
InChIKeyHUQIVGQYQXYCFB-ZEQRLZLVSA-N
MW648.12 g/mol
LogP4.98
Rot. Bonds7

About ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate

ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate (PubChem CID 66745033) has the molecular formula C31H34ClN9O5 and a molecular weight of 648.12 g/mol. Its IUPAC name is ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate.

Molecular Properties

Compound Nameethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
PubChem CID66745033
Molecular FormulaC31H34ClN9O5
Molecular Weight648.12 g/mol
Exact Mass647.24
IUPAC Nameethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c(C)[nH]2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C31H34ClN9O5/c1-4-46-30(43)24-8-6-5-7-23(37-27(42)14-9-19-15-20(32)10-13-26(19)41-17-33-39-40-41)29-34-18(2)28(38-29)22-12-11-21(16-25(22)36-24)35-31(44)45-3/h9-17,23-24,36H,4-8H2,1-3H3,(H,34,38)(H,35,44)(H,37,42)/t23-,24-/m0/s1
InChIKeyHUQIVGQYQXYCFB-ZEQRLZLVSA-N
XLogP4.98
TPSA178.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.12
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The IUPAC name of ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate (CID 66745033) is ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate.
What is the SMILES notation for ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The canonical SMILES for ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate is CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c(C)[nH]2)-c2ccc(NC(=O)OC)cc2N1.
What is the InChIKey of ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
The InChIKey is HUQIVGQYQXYCFB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H34ClN9O5/c1-4-46-30(43)24-8-6-5-7-23(37-27(42)14-9-19-15-20(32)10-13-26(19)41-17-33-39-40-41)29-34-18(2)28(38-29)22-12-11-21(16-25(22)36-24)35-31(44)45-3/h9-17,23-24,36H,4-8H2,1-3H3,(H,34,38)(H,35,44)(H,37,42)/t23-,24-/m0/s1.
What are the key properties of ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate?
ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate has a molecular weight of 648.12 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5-(methoxycarbonylamino)-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate is sourced from PubChem (CID 66745033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).