(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

C43H62N4O — CID 90681539

IUPAC(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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H62N4O/c1-28-17-20-43(38(48)44-23-26-47-24-11-8-12-25-47)22-21-41(6)30(36(43)29(28)2)15-16-35-40(5)27-33-37(46-32-14-10-9-13-31(32)45-33)39(3,4)34(40)18-19-42(35,41)7/h9-10,13-15,28-29,34-36H,8,11-12,16-27H2,1-7H3,(H,44,48)/t28-,29+,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChIKeyNNXHYCBSAJRDJZ-FHVKHOOPSA-N
MW651.00 g/mol
LogP8.90
Rot. Bonds4

About (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

(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 (PubChem CID 90681539) has the molecular formula C43H62N4O and a molecular weight of 651.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90681539
Molecular FormulaC43H62N4O
Molecular Weight651.00 g/mol
Exact Mass650.49
IUPAC Name(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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H62N4O/c1-28-17-20-43(38(48)44-23-26-47-24-11-8-12-25-47)22-21-41(6)30(36(43)29(28)2)15-16-35-40(5)27-33-37(46-32-14-10-9-13-31(32)45-33)39(3,4)34(40)18-19-42(35,41)7/h9-10,13-15,28-29,34-36H,8,11-12,16-27H2,1-7H3,(H,44,48)/t28-,29+,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChIKeyNNXHYCBSAJRDJZ-FHVKHOOPSA-N
XLogP8.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 129072408
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CID 86267912
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CID 129072373
benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
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CID 122195931
N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is NNXHYCBSAJRDJZ-FHVKHOOPSA-N. The full InChI is InChI=1S/C43H62N4O/c1-28-17-20-43(38(48)44-23-26-47-24-11-8-12-25-47)22-21-41(6)30(36(43)29(28)2)15-16-35-40(5)27-33-37(46-32-14-10-9-13-31(32)45-33)39(3,4)34(40)18-19-42(35,41)7/h9-10,13-15,28-29,34-36H,8,11-12,16-27H2,1-7H3,(H,44,48)/t28-,29+,34+,35-,36+,40+,41-,42-,43+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.00 g/mol, XLogP of 8.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90681539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).