N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine

C29H50N4O — CID 67847858

IUPACN-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCCNCCCN)CC[C@@H]12
InChIInChI=1S/C29H50N4O/c1-29-14-13-25-24-10-8-23(34-2)21-22(24)7-9-26(25)27(29)11-12-28(29)33-20-6-19-32-17-4-3-16-31-18-5-15-30/h8,10,21,25-28,31-33H,3-7,9,11-20,30H2,1-2H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyILKYAUYRZIPYFS-PNHLWVRCSA-N
MW470.75 g/mol
LogP4.21
Rot. Bonds14

About N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine (PubChem CID 67847858) has the molecular formula C29H50N4O and a molecular weight of 470.75 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine
PubChem CID67847858
Molecular FormulaC29H50N4O
Molecular Weight470.75 g/mol
Exact Mass470.40
IUPAC NameN-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCCNCCCN)CC[C@@H]12
InChIInChI=1S/C29H50N4O/c1-29-14-13-25-24-10-8-23(34-2)21-22(24)7-9-26(25)27(29)11-12-28(29)33-20-6-19-32-17-4-3-16-31-18-5-15-30/h8,10,21,25-28,31-33H,3-7,9,11-20,30H2,1-2H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyILKYAUYRZIPYFS-PNHLWVRCSA-N
XLogP4.21
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.75
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine with MolForge

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Related Compounds

N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine
CID 18638574
1-[6-[[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrolidine-2,5-dione
CID 146157168
2-[[[(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]methyl]phenol
CID 67507282
1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
CID 67847867
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
CID 18654149
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
17-(5-hydroxypentylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 85152910
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine (CID 67847858) is N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCCNCCCN)CC[C@@H]12.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine?
The InChIKey is ILKYAUYRZIPYFS-PNHLWVRCSA-N. The full InChI is InChI=1S/C29H50N4O/c1-29-14-13-25-24-10-8-23(34-2)21-22(24)7-9-26(25)27(29)11-12-28(29)33-20-6-19-32-17-4-3-16-31-18-5-15-30/h8,10,21,25-28,31-33H,3-7,9,11-20,30H2,1-2H3/t25-,26-,27+,28+,29+/m1/s1.
What are the key properties of N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine has a molecular weight of 470.75 g/mol, XLogP of 4.21, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 67847858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).