(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

C24H27N3O4 — CID 91826405

IUPAC(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C24H27N3O4/c25-21(29)17-7-15-10-24(31)20-8-14-3-4-16(28)9-18(14)23(24,11-19(15)26-22(17)30)5-6-27(20)12-13-1-2-13/h3-4,7,9,13,15,20,28,31H,1-2,5-6,8,10-12H2,(H2,25,29)/t15?,20-,23-,24-/m1/s1
InChIKeyUBULLWAVMDUAGA-VIAVUASDSA-N
MW421.50 g/mol
LogP1.20
Rot. Bonds3

About (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 91826405) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
PubChem CID91826405
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C24H27N3O4/c25-21(29)17-7-15-10-24(31)20-8-14-3-4-16(28)9-18(14)23(24,11-19(15)26-22(17)30)5-6-27(20)12-13-1-2-13/h3-4,7,9,13,15,20,28,31H,1-2,5-6,8,10-12H2,(H2,25,29)/t15?,20-,23-,24-/m1/s1
InChIKeyUBULLWAVMDUAGA-VIAVUASDSA-N
XLogP1.20
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (CID 91826405) is (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is NC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O.
What is the InChIKey of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is UBULLWAVMDUAGA-VIAVUASDSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-21(29)17-7-15-10-24(31)20-8-14-3-4-16(28)9-18(14)23(24,11-19(15)26-22(17)30)5-6-27(20)12-13-1-2-13/h3-4,7,9,13,15,20,28,31H,1-2,5-6,8,10-12H2,(H2,25,29)/t15?,20-,23-,24-/m1/s1.
What are the key properties of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 91826405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).