(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

C24H34N2O3 — CID 122699231

IUPAC(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C24H34N2O3/c1-15(2)13-25-22(28)18-11-23-7-8-26(14-16-3-4-16)21(24(23,29)12-18)9-17-5-6-19(27)10-20(17)23/h5-6,10,15-16,18,21,27,29H,3-4,7-9,11-14H2,1-2H3,(H,25,28)/t18-,21-,23-,24-/m1/s1
InChIKeyGHRGHWZSSHUFPM-XTFFSAJJSA-N
MW398.55 g/mol
LogP2.58
Rot. Bonds5

About (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (PubChem CID 122699231) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
PubChem CID122699231
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C24H34N2O3/c1-15(2)13-25-22(28)18-11-23-7-8-26(14-16-3-4-16)21(24(23,29)12-18)9-17-5-6-19(27)10-20(17)23/h5-6,10,15-16,18,21,27,29H,3-4,7-9,11-14H2,1-2H3,(H,25,28)/t18-,21-,23-,24-/m1/s1
InChIKeyGHRGHWZSSHUFPM-XTFFSAJJSA-N
XLogP2.58
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (CID 122699231) is (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is CC(C)CNC(=O)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is GHRGHWZSSHUFPM-XTFFSAJJSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-15(2)13-25-22(28)18-11-23-7-8-26(14-16-3-4-16)21(24(23,29)12-18)9-17-5-6-19(27)10-20(17)23/h5-6,10,15-16,18,21,27,29H,3-4,7-9,11-14H2,1-2H3,(H,25,28)/t18-,21-,23-,24-/m1/s1.
What are the key properties of (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 122699231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).