[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate

C35H49N3O2 — CID 174344793

IUPAC[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCC1(NOC(=O)C2CCN(CC3CC3)CC2)C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C35H49N3O2/c1-33(37-40-32(39)25-13-19-38(20-14-25)23-24-6-7-24)16-17-34(2)27(21-33)8-9-28-30-11-10-29(26-5-4-18-36-22-26)35(30,3)15-12-31(28)34/h4-5,10,18,21-22,24-25,28,30-31,37H,6-9,11-17,19-20,23H2,1-3H3/t28-,30+,31+,33?,34+,35-/m1/s1
InChIKeyIBHPNTRRXOOYRJ-VMOZUCOQSA-N
MW543.80 g/mol
LogP6.97
Rot. Bonds6

About [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate

[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate (PubChem CID 174344793) has the molecular formula C35H49N3O2 and a molecular weight of 543.80 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate
PubChem CID174344793
Molecular FormulaC35H49N3O2
Molecular Weight543.80 g/mol
Exact Mass543.38
IUPAC Name[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCC1(NOC(=O)C2CCN(CC3CC3)CC2)C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C35H49N3O2/c1-33(37-40-32(39)25-13-19-38(20-14-25)23-24-6-7-24)16-17-34(2)27(21-33)8-9-28-30-11-10-29(26-5-4-18-36-22-26)35(30,3)15-12-31(28)34/h4-5,10,18,21-22,24-25,28,30-31,37H,6-9,11-17,19-20,23H2,1-3H3/t28-,30+,31+,33?,34+,35-/m1/s1
InChIKeyIBHPNTRRXOOYRJ-VMOZUCOQSA-N
XLogP6.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The IUPAC name of [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate (CID 174344793) is [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The canonical SMILES for [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate is CC1(NOC(=O)C2CCN(CC3CC3)CC2)C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The InChIKey is IBHPNTRRXOOYRJ-VMOZUCOQSA-N. The full InChI is InChI=1S/C35H49N3O2/c1-33(37-40-32(39)25-13-19-38(20-14-25)23-24-6-7-24)16-17-34(2)27(21-33)8-9-28-30-11-10-29(26-5-4-18-36-22-26)35(30,3)15-12-31(28)34/h4-5,10,18,21-22,24-25,28,30-31,37H,6-9,11-17,19-20,23H2,1-3H3/t28-,30+,31+,33?,34+,35-/m1/s1.
What are the key properties of [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate has a molecular weight of 543.80 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 174344793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).