32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one

C31H32N4O3 — CID 165017306

IUPAC32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one
SMILESCC(=O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)COCCCn2nnc3c(C)c1ccc32
InChIInChI=1S/C31H32N4O3/c1-20(36)16-28-25-9-8-23-12-14-34(18-26(23)17-25)31(37)24-6-4-22(5-7-24)19-38-15-3-13-35-29-11-10-27(28)21(2)30(29)32-33-35/h4-11,17,28H,3,12-16,18-19H2,1-2H3
InChIKeyKPUYRTXQTMMKAV-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.97
Rot. Bonds2

About 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one

32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one (PubChem CID 165017306) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one.

Molecular Properties

Compound Name32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one
PubChem CID165017306
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one
SMILESCC(=O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)COCCCn2nnc3c(C)c1ccc32
InChIInChI=1S/C31H32N4O3/c1-20(36)16-28-25-9-8-23-12-14-34(18-26(23)17-25)31(37)24-6-4-22(5-7-24)19-38-15-3-13-35-29-11-10-27(28)21(2)30(29)32-33-35/h4-11,17,28H,3,12-16,18-19H2,1-2H3
InChIKeyKPUYRTXQTMMKAV-UHFFFAOYSA-N
XLogP4.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one?
The IUPAC name of 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one (CID 165017306) is 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one.
What is the SMILES notation for 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one?
The canonical SMILES for 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one is CC(=O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)COCCCn2nnc3c(C)c1ccc32.
What is the InChIKey of 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one?
The InChIKey is KPUYRTXQTMMKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20(36)16-28-25-9-8-23-12-14-34(18-26(23)17-25)31(37)24-6-4-22(5-7-24)19-38-15-3-13-35-29-11-10-27(28)21(2)30(29)32-33-35/h4-11,17,28H,3,12-16,18-19H2,1-2H3.
What are the key properties of 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one?
32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one has a molecular weight of 508.62 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 32-methyl-2-(2-oxopropyl)-14-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one is sourced from PubChem (CID 165017306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).