(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C27H36N4O2 — CID 110195187

IUPAC(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C27H36N4O2/c32-26(9-8-20-15-28-24-5-2-1-4-23(20)24)29-12-10-22(11-13-29)30-16-19-14-21(18-30)25-6-3-7-27(33)31(25)17-19/h1-2,4-5,15,19,21-22,25,28H,3,6-14,16-18H2/t19-,21-,25-/m1/s1
InChIKeyRHDSZKVSFAZNNM-DZRGJMJISA-N
MW448.61 g/mol
LogP3.42
Rot. Bonds4

About (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195187) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195187
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C27H36N4O2/c32-26(9-8-20-15-28-24-5-2-1-4-23(20)24)29-12-10-22(11-13-29)30-16-19-14-21(18-30)25-6-3-7-27(33)31(25)17-19/h1-2,4-5,15,19,21-22,25,28H,3,6-14,16-18H2/t19-,21-,25-/m1/s1
InChIKeyRHDSZKVSFAZNNM-DZRGJMJISA-N
XLogP3.42
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

1-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 126855901
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
3-hydroxy-1-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-1-azaspiro[3.5]nonan-2-one
CID 91912868
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[1-(1H-indole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 126855908
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 110108314
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 56866050

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195187) is (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(CCc1c[nH]c2ccccc12)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is RHDSZKVSFAZNNM-DZRGJMJISA-N. The full InChI is InChI=1S/C27H36N4O2/c32-26(9-8-20-15-28-24-5-2-1-4-23(20)24)29-12-10-22(11-13-29)30-16-19-14-21(18-30)25-6-3-7-27(33)31(25)17-19/h1-2,4-5,15,19,21-22,25,28H,3,6-14,16-18H2/t19-,21-,25-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 448.61 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).