27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one

C33H17N3OS — CID 118602629

IUPAC27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one
SMILESO=C1c2ccccc2-c2c1sc1cc3c4c5ccccc5ccc4n(-c4cnc5ncccc5c4)c3cc21
InChIInChI=1S/C33H17N3OS/c37-31-23-10-4-3-9-22(23)30-25-15-27-24(16-28(25)38-32(30)31)29-21-8-2-1-6-18(21)11-12-26(29)36(27)20-14-19-7-5-13-34-33(19)35-17-20/h1-17H
InChIKeyHZBPFMZEEBCNAS-UHFFFAOYSA-N
MW503.59 g/mol
LogP8.31
Rot. Bonds1

About 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one

27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one (PubChem CID 118602629) has the molecular formula C33H17N3OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one.

Molecular Properties

Compound Name27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one
PubChem CID118602629
Molecular FormulaC33H17N3OS
Molecular Weight503.59 g/mol
Exact Mass503.11
IUPAC Name27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one
SMILESO=C1c2ccccc2-c2c1sc1cc3c4c5ccccc5ccc4n(-c4cnc5ncccc5c4)c3cc21
InChIInChI=1S/C33H17N3OS/c37-31-23-10-4-3-9-22(23)30-25-15-27-24(16-28(25)38-32(30)31)29-21-8-2-1-6-18(21)11-12-26(29)36(27)20-14-19-7-5-13-34-33(19)35-17-20/h1-17H
InChIKeyHZBPFMZEEBCNAS-UHFFFAOYSA-N
XLogP8.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one?
The IUPAC name of 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one (CID 118602629) is 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one.
What is the SMILES notation for 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one?
The canonical SMILES for 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one is O=C1c2ccccc2-c2c1sc1cc3c4c5ccccc5ccc4n(-c4cnc5ncccc5c4)c3cc21.
What is the InChIKey of 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one?
The InChIKey is HZBPFMZEEBCNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3OS/c37-31-23-10-4-3-9-22(23)30-25-15-27-24(16-28(25)38-32(30)31)29-21-8-2-1-6-18(21)11-12-26(29)36(27)20-14-19-7-5-13-34-33(19)35-17-20/h1-17H.
What are the key properties of 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one?
27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one has a molecular weight of 503.59 g/mol, XLogP of 8.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(1,8-naphthyridin-3-yl)-13-thia-27-azaheptacyclo[14.11.0.03,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,7,9,14,17(26),18,20,22,24-dodecaen-11-one is sourced from PubChem (CID 118602629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).