methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate

About methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate

methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate (PubChem CID 161098597) has the molecular formula C29H29Cl2N7O4 and a molecular weight of 610.50 g/mol. Its IUPAC name is methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate
PubChem CID	161098597
Molecular Formula	C29H29Cl2N7O4
Molecular Weight	610.50 g/mol
Exact Mass	609.17
IUPAC Name	methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate
SMILES	COC(=O)Cc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChI	InChI=1S/C29H29Cl2N7O4/c1-41-26(40)15-18-7-10-21-24(14-18)42-13-5-3-2-4-6-22(29-34-27(21)28(31)35-29)33-25(39)12-8-19-16-20(30)9-11-23(19)38-17-32-36-37-38/h7-12,14,16-17,22H,2-6,13,15H2,1H3,(H,33,39)(H,34,35)/b12-8+/t22-/m0/s1
InChIKey	UICXVPXBRHUCER-UBQCRTFRSA-N
XLogP	5.29
TPSA	136.91 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate (CID 161098597) is methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate?

The InChIKey is UICXVPXBRHUCER-UBQCRTFRSA-N. The full InChI is InChI=1S/C29H29Cl2N7O4/c1-41-26(40)15-18-7-10-21-24(14-18)42-13-5-3-2-4-6-22(29-34-27(21)28(31)35-29)33-25(39)12-8-19-16-20(30)9-11-23(19)38-17-32-36-37-38/h7-12,14,16-17,22H,2-6,13,15H2,1H3,(H,33,39)(H,34,35)/b12-8+/t22-/m0/s1.

What are the key properties of methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate?

methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate has a molecular weight of 610.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate is sourced from PubChem (CID 161098597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).