(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide

C24H36IN3O — CID 66810073

IUPAC(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC[C@H](Cc1cnc[nH]1)NC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC12
InChIInChI=1S/C24H36IN3O/c1-16(12-18-14-26-15-27-18)28-21(29)24(4)10-5-9-23(3)19-8-11-22(2,25)13-17(19)6-7-20(23)24/h8,14-17,20H,5-7,9-13H2,1-4H3,(H,26,27)(H,28,29)/t16-,17?,20?,22+,23+,24-/m1/s1
InChIKeyZPAMDLOSDFVRPP-DAZKWBGBSA-N
MW509.48 g/mol
LogP5.59
Rot. Bonds4

About (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide

(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide (PubChem CID 66810073) has the molecular formula C24H36IN3O and a molecular weight of 509.48 g/mol. Its IUPAC name is (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
PubChem CID66810073
Molecular FormulaC24H36IN3O
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC Name(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC[C@H](Cc1cnc[nH]1)NC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC12
InChIInChI=1S/C24H36IN3O/c1-16(12-18-14-26-15-27-18)28-21(29)24(4)10-5-9-23(3)19-8-11-22(2,25)13-17(19)6-7-20(23)24/h8,14-17,20H,5-7,9-13H2,1-4H3,(H,26,27)(H,28,29)/t16-,17?,20?,22+,23+,24-/m1/s1
InChIKeyZPAMDLOSDFVRPP-DAZKWBGBSA-N
XLogP5.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide (CID 66810073) is (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide is C[C@H](Cc1cnc[nH]1)NC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC12.
What is the InChIKey of (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is ZPAMDLOSDFVRPP-DAZKWBGBSA-N. The full InChI is InChI=1S/C24H36IN3O/c1-16(12-18-14-26-15-27-18)28-21(29)24(4)10-5-9-23(3)19-8-11-22(2,25)13-17(19)6-7-20(23)24/h8,14-17,20H,5-7,9-13H2,1-4H3,(H,26,27)(H,28,29)/t16-,17?,20?,22+,23+,24-/m1/s1.
What are the key properties of (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
(1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S)-N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 66810073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).