cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C48H67CoIN3O2- — CID 145495145

About cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 145495145) has the molecular formula C48H67CoIN3O2- and a molecular weight of 903.92 g/mol. Its IUPAC name is cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 145495145
• Molecular Formula: C48H67CoIN3O2-
• Molecular Weight: 903.92 g/mol
• Exact Mass: 903.36
• IUPAC Name: cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)C1CCC2(C(=O)NCCc3cccc(C(NCc4cc[c-]cn4)C4CC4)c3)CCC3(I)C(CCC4C5(C)CCC(OC)C(C)(C)C5CCC43C)C12.[Co]
• InChI: InChI=1S/C48H67IN3O2.Co/c1-31(2)36-18-24-47(43(53)51-28-21-32-11-10-12-34(29-32)42(33-14-15-33)52-30-35-13-8-9-27-50-35)25-26-48(49)37(41(36)47)16-17-39-45(5)22-20-40(54-7)44(3,4)38(45)19-23-46(39,48)6;/h8,10-13,27,29,33,36-42,52H,1,14-26,28,30H2,2-7H3,(H,51,53);/q-1
• InChIKey: WUKBELMFWCLSEJ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.92
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 145495145) is cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CCC2(C(=O)NCCc3cccc(C(NCc4cc[c-]cn4)C4CC4)c3)CCC3(I)C(CCC4C5(C)CCC(OC)C(C)(C)C5CCC43C)C12.[Co].

What is the InChIKey of cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is WUKBELMFWCLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67IN3O2.Co/c1-31(2)36-18-24-47(43(53)51-28-21-32-11-10-12-34(29-32)42(33-14-15-33)52-30-35-13-8-9-27-50-35)25-26-48(49)37(41(36)47)16-17-39-45(5)22-20-40(54-7)44(3,4)38(45)19-23-46(39,48)6;/h8,10-13,27,29,33,36-42,52H,1,14-26,28,30H2,2-7H3,(H,51,53);/q-1;.

What are the key properties of cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 903.92 g/mol, XLogP of 10.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;N-[2-[3-[cyclopropyl-(3H-pyridin-3-id-6-ylmethylamino)methyl]phenyl]ethyl]-5a-iodo-9-methoxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 145495145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).