7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate

C28H26ClN9O4 — CID 66744646

IUPACmethyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)NC1=CC2=C(C=C1)C3=CN=C(N3)[C@H](C/C=C/CCC(=O)N2)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5
InChIInChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
InChIKeyLCHKINZSWVDWJQ-XYWZPVONSA-N
MW588.00 g/mol
LogP2.80
Rot. Bonds6

About 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate

7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate (PubChem CID 66744646) has the molecular formula C28H26ClN9O4 and a molecular weight of 588.00 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate
PubChem CID66744646
Molecular FormulaC28H26ClN9O4
Molecular Weight588.00 g/mol
Exact Mass587.18
IUPAC Namemethyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)NC1=CC2=C(C=C1)C3=CN=C(N3)[C@H](C/C=C/CCC(=O)N2)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5
InChIInChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
InChIKeyLCHKINZSWVDWJQ-XYWZPVONSA-N
XLogP2.80
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity1020

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.00
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 53341037
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68097483
ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68253213
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 137348815
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
Methyl ~{n}-[4-[2-[(1~{s})-1-[[(~{e})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)phenyl]prop-2-Enoyl]amino]-2-Phenyl-Ethyl]pyridin-4-Yl]phenyl]carbamate
CID 57976410
Onadeca-1(18),2,4,6,16(19)-pentaen-5-YL)carbamate
CID 66744599

Frequently Asked Questions

What is the IUPAC name of 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate?
The IUPAC name of 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate (CID 66744646) is methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.
What is the SMILES notation for 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate?
The canonical SMILES for 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate is COC(=O)NC1=CC2=C(C=C1)C3=CN=C(N3)[C@H](C/C=C/CCC(=O)N2)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5.
What is the InChIKey of 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate?
The InChIKey is LCHKINZSWVDWJQ-XYWZPVONSA-N. The full InChI is InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1.
What are the key properties of 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate?
7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate has a molecular weight of 588.00 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate is sourced from PubChem (CID 66744646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).