N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine

C53H87N7 — CID 177189218

About N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine

N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine (PubChem CID 177189218) has the molecular formula C53H87N7 and a molecular weight of 822.33 g/mol. Its IUPAC name is N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine
• PubChem CID: 177189218
• Molecular Formula: C53H87N7
• Molecular Weight: 822.33 g/mol
• Exact Mass: 821.70
• IUPAC Name: N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(NCCCCNc5ccnc(CN6CCCC6C6CCCN6Cc6cc(N(C)C)ccn6)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C53H87N7/c1-38(2)13-10-14-39(3)47-19-20-48-46-18-17-40-33-41(21-25-52(40,4)49(46)22-26-53(47,48)5)54-27-8-9-28-55-42-23-29-56-43(34-42)36-59-31-11-15-50(59)51-16-12-32-60(51)37-44-35-45(58(6)7)24-30-57-44/h23-24,29-30,34-35,38-41,46-51,54H,8-22,25-28,31-33,36-37H2,1-7H3,(H,55,56)
• InChIKey: BJWYCZYINPUPKR-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.33
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine?

The IUPAC name of N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine (CID 177189218) is N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine.

What is the SMILES notation for N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine?

The canonical SMILES for N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine is CC(C)CCCC(C)C1CCC2C3CCC4CC(NCCCCNc5ccnc(CN6CCCC6C6CCCN6Cc6cc(N(C)C)ccn6)c5)CCC4(C)C3CCC12C.

What is the InChIKey of N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine?

The InChIKey is BJWYCZYINPUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H87N7/c1-38(2)13-10-14-39(3)47-19-20-48-46-18-17-40-33-41(21-25-52(40,4)49(46)22-26-53(47,48)5)54-27-8-9-28-55-42-23-29-56-43(34-42)36-59-31-11-15-50(59)51-16-12-32-60(51)37-44-35-45(58(6)7)24-30-57-44/h23-24,29-30,34-35,38-41,46-51,54H,8-22,25-28,31-33,36-37H2,1-7H3,(H,55,56).

What are the key properties of N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine?

N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine has a molecular weight of 822.33 g/mol, XLogP of 11.44, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[2-[1-[[4-(dimethylamino)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4-pyridinyl]-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine is sourced from PubChem (CID 177189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).