methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate

C29H30Cl2N8O3 — CID 66744810

IUPACmethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C29H30Cl2N8O3/c1-42-29(41)33-21-11-12-22-18(16-21)7-5-3-2-4-6-8-23(28-35-26(22)27(31)36-28)34-25(40)14-9-19-15-20(30)10-13-24(19)39-17-32-37-38-39/h9-17,23H,2-8H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
InChIKeyOFZZWFXXZYRSIS-PZVJUEDKSA-N
MW609.52 g/mol
LogP6.30
Rot. Bonds5

About methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate

methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate (PubChem CID 66744810) has the molecular formula C29H30Cl2N8O3 and a molecular weight of 609.52 g/mol. Its IUPAC name is methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
PubChem CID66744810
Molecular FormulaC29H30Cl2N8O3
Molecular Weight609.52 g/mol
Exact Mass608.18
IUPAC Namemethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C29H30Cl2N8O3/c1-42-29(41)33-21-11-12-22-18(16-21)7-5-3-2-4-6-8-23(28-35-26(22)27(31)36-28)34-25(40)14-9-19-15-20(30)10-13-24(19)39-17-32-37-38-39/h9-17,23H,2-8H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
InChIKeyOFZZWFXXZYRSIS-PZVJUEDKSA-N
XLogP6.30
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate (CID 66744810) is methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The InChIKey is OFZZWFXXZYRSIS-PZVJUEDKSA-N. The full InChI is InChI=1S/C29H30Cl2N8O3/c1-42-29(41)33-21-11-12-22-18(16-21)7-5-3-2-4-6-8-23(28-35-26(22)27(31)36-28)34-25(40)14-9-19-15-20(30)10-13-24(19)39-17-32-37-38-39/h9-17,23H,2-8H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1.
What are the key properties of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate has a molecular weight of 609.52 g/mol, XLogP of 6.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate is sourced from PubChem (CID 66744810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).