methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

C28H27ClN8O3 — CID 53358697

IUPACmethyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H27ClN8O3/c1-40-28(39)32-21-10-11-22-18(15-21)6-4-2-3-5-7-23(27-30-16-24(22)34-27)33-26(38)13-8-19-14-20(29)9-12-25(19)37-17-31-35-36-37/h3,5,8-17,23H,2,4,6-7H2,1H3,(H,30,34)(H,32,39)(H,33,38)/b5-3+,13-8+/t23-/m0/s1
InChIKeyMMOCHVVLIBSUIZ-AQVLRBOBSA-N
MW559.03 g/mol
LogP5.04
Rot. Bonds5

About methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (PubChem CID 53358697) has the molecular formula C28H27ClN8O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
PubChem CID53358697
Molecular FormulaC28H27ClN8O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Namemethyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H27ClN8O3/c1-40-28(39)32-21-10-11-22-18(15-21)6-4-2-3-5-7-23(27-30-16-24(22)34-27)33-26(38)13-8-19-14-20(29)9-12-25(19)37-17-31-35-36-37/h3,5,8-17,23H,2,4,6-7H2,1H3,(H,30,34)(H,32,39)(H,33,38)/b5-3+,13-8+/t23-/m0/s1
InChIKeyMMOCHVVLIBSUIZ-AQVLRBOBSA-N
XLogP5.04
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (CID 53358697) is methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The InChIKey is MMOCHVVLIBSUIZ-AQVLRBOBSA-N. The full InChI is InChI=1S/C28H27ClN8O3/c1-40-28(39)32-21-10-11-22-18(15-21)6-4-2-3-5-7-23(27-30-16-24(22)34-27)33-26(38)13-8-19-14-20(29)9-12-25(19)37-17-31-35-36-37/h3,5,8-17,23H,2,4,6-7H2,1H3,(H,30,34)(H,32,39)(H,33,38)/b5-3+,13-8+/t23-/m0/s1.
What are the key properties of methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate has a molecular weight of 559.03 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is sourced from PubChem (CID 53358697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).