methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

C28H29ClN8O4 — CID 66744042

IUPACmethyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN8O4/c1-40-28(39)32-20-9-10-21-23-16-30-27(34-23)22(6-4-2-3-5-13-41-25(21)15-20)33-26(38)12-7-18-14-19(29)8-11-24(18)37-17-31-35-36-37/h7-12,14-17,22H,2-6,13H2,1H3,(H,30,34)(H,32,39)(H,33,38)
InChIKeyUEDKWDQHHXKZBE-UHFFFAOYSA-N
MW577.05 g/mol
LogP5.10
Rot. Bonds5

About methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (PubChem CID 66744042) has the molecular formula C28H29ClN8O4 and a molecular weight of 577.05 g/mol. Its IUPAC name is methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
PubChem CID66744042
Molecular FormulaC28H29ClN8O4
Molecular Weight577.05 g/mol
Exact Mass576.20
IUPAC Namemethyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN8O4/c1-40-28(39)32-20-9-10-21-23-16-30-27(34-23)22(6-4-2-3-5-13-41-25(21)15-20)33-26(38)12-7-18-14-19(29)8-11-24(18)37-17-31-35-36-37/h7-12,14-17,22H,2-6,13H2,1H3,(H,30,34)(H,32,39)(H,33,38)
InChIKeyUEDKWDQHHXKZBE-UHFFFAOYSA-N
XLogP5.10
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (CID 66744042) is methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)OCCCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The InChIKey is UEDKWDQHHXKZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O4/c1-40-28(39)32-20-9-10-21-23-16-30-27(34-23)22(6-4-2-3-5-13-41-25(21)15-20)33-26(38)12-7-18-14-19(29)8-11-24(18)37-17-31-35-36-37/h7-12,14-17,22H,2-6,13H2,1H3,(H,30,34)(H,32,39)(H,33,38).
What are the key properties of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 577.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 66744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).