2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one

C31H34N4O3 — CID 170382748

IUPAC2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one
SMILESO=C1c2ccc(cc2)OCCCCCCn2nnc3cc(ccc32)C(CCO)c2ccc3c(c2)CN1CC3
InChIInChI=1S/C31H34N4O3/c36-17-14-28-24-6-5-22-13-16-34(21-26(22)19-24)31(37)23-7-10-27(11-8-23)38-18-4-2-1-3-15-35-30-12-9-25(28)20-29(30)32-33-35/h5-12,19-20,28,36H,1-4,13-18,21H2
InChIKeyAFCLTYBSVCHGBH-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.10
Rot. Bonds2

About 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one

2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one (PubChem CID 170382748) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one
PubChem CID170382748
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one
SMILESO=C1c2ccc(cc2)OCCCCCCn2nnc3cc(ccc32)C(CCO)c2ccc3c(c2)CN1CC3
InChIInChI=1S/C31H34N4O3/c36-17-14-28-24-6-5-22-13-16-34(21-26(22)19-24)31(37)23-7-10-27(11-8-23)38-18-4-2-1-3-15-35-30-12-9-25(28)20-29(30)32-33-35/h5-12,19-20,28,36H,1-4,13-18,21H2
InChIKeyAFCLTYBSVCHGBH-UHFFFAOYSA-N
XLogP5.10
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-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 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one?
The IUPAC name of 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one (CID 170382748) is 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one?
The canonical SMILES for 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one is O=C1c2ccc(cc2)OCCCCCCn2nnc3cc(ccc32)C(CCO)c2ccc3c(c2)CN1CC3.
What is the InChIKey of 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one?
The InChIKey is AFCLTYBSVCHGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c36-17-14-28-24-6-5-22-13-16-34(21-26(22)19-24)31(37)23-7-10-27(11-8-23)38-18-4-2-1-3-15-35-30-12-9-25(28)20-29(30)32-33-35/h5-12,19-20,28,36H,1-4,13-18,21H2.
What are the key properties of 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one?
2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one has a molecular weight of 510.64 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-22-one is sourced from PubChem (CID 170382748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).