(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

C38H60N4O — CID 86267912

IUPAC(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H60N4O/c1-33(2)15-17-38(32(43)39-19-22-42-20-9-8-10-21-42)18-16-36(6)27(28(38)24-33)11-12-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)13-14-37(30,36)7/h11,25,28-30H,8-10,12-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29?,30+,35-,36+,37+,38-/m0/s1
InChIKeyWDVXCAUCLKNXMU-JDNGFGBCSA-N
MW588.93 g/mol
LogP7.83
Rot. Bonds4

About (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (PubChem CID 86267912) has the molecular formula C38H60N4O and a molecular weight of 588.93 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
PubChem CID86267912
Molecular FormulaC38H60N4O
Molecular Weight588.93 g/mol
Exact Mass588.48
IUPAC Name(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H60N4O/c1-33(2)15-17-38(32(43)39-19-22-42-20-9-8-10-21-42)18-16-36(6)27(28(38)24-33)11-12-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)13-14-37(30,36)7/h11,25,28-30H,8-10,12-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29?,30+,35-,36+,37+,38-/m0/s1
InChIKeyWDVXCAUCLKNXMU-JDNGFGBCSA-N
XLogP7.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155446723
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 122195931
2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 123366907
2-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-piperidin-1-ylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446527
(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
CID 171346570
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-N-(2-piperidin-1-ylethyl)-5,12-diazaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxamide
CID 90681539
(1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide
CID 163498116
(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide
CID 163542202
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 78121080
bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
CID 158665005
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 155446294

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The IUPAC name of (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (CID 86267912) is (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is CC1(C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The InChIKey is WDVXCAUCLKNXMU-JDNGFGBCSA-N. The full InChI is InChI=1S/C38H60N4O/c1-33(2)15-17-38(32(43)39-19-22-42-20-9-8-10-21-42)18-16-36(6)27(28(38)24-33)11-12-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)13-14-37(30,36)7/h11,25,28-30H,8-10,12-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29?,30+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide has a molecular weight of 588.93 g/mol, XLogP of 7.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is sourced from PubChem (CID 86267912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).