methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate

C28H29ClN10O4 — CID 87133085

IUPACmethyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NCCCCNC(=O)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN10O4/c1-43-28(42)34-19-6-7-20-21(13-19)30-10-2-3-11-31-26(41)14-22(27-32-15-23(20)36-27)35-25(40)9-4-17-12-18(29)5-8-24(17)39-16-33-37-38-39/h4-9,12-13,15-16,22,30H,2-3,10-11,14H2,1H3,(H,31,41)(H,32,36)(H,34,42)(H,35,40)/b9-4+
InChIKeyHVKNFWWUBOWURL-RUDMXATFSA-N
MW605.06 g/mol
LogP3.47
Rot. Bonds5

About methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate

methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate (PubChem CID 87133085) has the molecular formula C28H29ClN10O4 and a molecular weight of 605.06 g/mol. Its IUPAC name is methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate
PubChem CID87133085
Molecular FormulaC28H29ClN10O4
Molecular Weight605.06 g/mol
Exact Mass604.21
IUPAC Namemethyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NCCCCNC(=O)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN10O4/c1-43-28(42)34-19-6-7-20-21(13-19)30-10-2-3-11-31-26(41)14-22(27-32-15-23(20)36-27)35-25(40)9-4-17-12-18(29)5-8-24(17)39-16-33-37-38-39/h4-9,12-13,15-16,22,30H,2-3,10-11,14H2,1H3,(H,31,41)(H,32,36)(H,34,42)(H,35,40)/b9-4+
InChIKeyHVKNFWWUBOWURL-RUDMXATFSA-N
XLogP3.47
TPSA180.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.06
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate (CID 87133085) is methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NCCCCNC(=O)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate?
The InChIKey is HVKNFWWUBOWURL-RUDMXATFSA-N. The full InChI is InChI=1S/C28H29ClN10O4/c1-43-28(42)34-19-6-7-20-21(13-19)30-10-2-3-11-31-26(41)14-22(27-32-15-23(20)36-27)35-25(40)9-4-17-12-18(29)5-8-24(17)39-16-33-37-38-39/h4-9,12-13,15-16,22,30H,2-3,10-11,14H2,1H3,(H,31,41)(H,32,36)(H,34,42)(H,35,40)/b9-4+.
What are the key properties of methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate?
methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate has a molecular weight of 605.06 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate is sourced from PubChem (CID 87133085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).