5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide

C30H32N6O3 — CID 146563553

IUPAC5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide
SMILESCn1c2cc3ccccc3cc2n2c3nc(N4CCC(O)C4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C30H32N6O3/c1-33-23-16-19-6-2-3-7-20(19)17-24(23)36-28-22(8-9-25(32-28)35-14-10-21(37)18-35)27(38)26(30(33)36)29(39)31-11-15-34-12-4-5-13-34/h2-3,6-9,16-17,21,37H,4-5,10-15,18H2,1H3,(H,31,39)
InChIKeyFGZFPAXOPOGZIJ-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.89
Rot. Bonds5

About 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide

5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide (PubChem CID 146563553) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide
PubChem CID146563553
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide
SMILESCn1c2cc3ccccc3cc2n2c3nc(N4CCC(O)C4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C30H32N6O3/c1-33-23-16-19-6-2-3-7-20(19)17-24(23)36-28-22(8-9-25(32-28)35-14-10-21(37)18-35)27(38)26(30(33)36)29(39)31-11-15-34-12-4-5-13-34/h2-3,6-9,16-17,21,37H,4-5,10-15,18H2,1H3,(H,31,39)
InChIKeyFGZFPAXOPOGZIJ-UHFFFAOYSA-N
XLogP2.89
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide?
The IUPAC name of 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide (CID 146563553) is 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide.
What is the SMILES notation for 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide?
The canonical SMILES for 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide is Cn1c2cc3ccccc3cc2n2c3nc(N4CCC(O)C4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12.
What is the InChIKey of 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide?
The InChIKey is FGZFPAXOPOGZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-33-23-16-19-6-2-3-7-20(19)17-24(23)36-28-22(8-9-25(32-28)35-14-10-21(37)18-35)27(38)26(30(33)36)29(39)31-11-15-34-12-4-5-13-34/h2-3,6-9,16-17,21,37H,4-5,10-15,18H2,1H3,(H,31,39).
What are the key properties of 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide?
5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide is sourced from PubChem (CID 146563553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).