(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol

C28H34N8O — CID 58300218

IUPAC(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)C1
InChIInChI=1S/C28H34N8O/c37-22-10-14-35(18-22)19-8-12-34(13-9-19)21-5-6-26(30-15-21)32-28-31-16-24-23-7-11-29-17-25(23)36(27(24)33-28)20-3-1-2-4-20/h5-7,11,15-17,19-20,22,37H,1-4,8-10,12-14,18H2,(H,30,31,32,33)/t22-/m0/s1
InChIKeyDEXZHKNXZYDRKP-QFIPXVFZSA-N
MW498.64 g/mol
LogP4.27
Rot. Bonds5

About (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol

(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol (PubChem CID 58300218) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol
PubChem CID58300218
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)C1
InChIInChI=1S/C28H34N8O/c37-22-10-14-35(18-22)19-8-12-34(13-9-19)21-5-6-26(30-15-21)32-28-31-16-24-23-7-11-29-17-25(23)36(27(24)33-28)20-3-1-2-4-20/h5-7,11,15-17,19-20,22,37H,1-4,8-10,12-14,18H2,(H,30,31,32,33)/t22-/m0/s1
InChIKeyDEXZHKNXZYDRKP-QFIPXVFZSA-N
XLogP4.27
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol
CID 70991601
8-cyclobutyl-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300161
8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299868
8-cyclopentyl-N-[5-[3-(dimethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299795
N-[5-(4-aminopiperidin-1-yl)pyrazin-2-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299911
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300087
1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-(dimethylamino)piperidin-4-ol
CID 58300066
8-cyclohexyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 143829618
8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299725
7-cyclopentyl-2-[[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 154034424
N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300000
2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol
CID 58299839

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol (CID 58300218) is (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol is O[C@H]1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)C1.
What is the InChIKey of (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol?
The InChIKey is DEXZHKNXZYDRKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N8O/c37-22-10-14-35(18-22)19-8-12-34(13-9-19)21-5-6-26(30-15-21)32-28-31-16-24-23-7-11-29-17-25(23)36(27(24)33-28)20-3-1-2-4-20/h5-7,11,15-17,19-20,22,37H,1-4,8-10,12-14,18H2,(H,30,31,32,33)/t22-/m0/s1.
What are the key properties of (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol has a molecular weight of 498.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58300218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).