[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone

C28H33N5O2 — CID 138496365

IUPAC[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)N2c3cccc4c3N(CCO4)[C@H]2c2cc3ccccc3n2CC2CCC2)C1
InChIInChI=1S/C28H33N5O2/c29-21-9-5-13-30(18-21)28(34)33-23-11-4-12-25-26(23)31(14-15-35-25)27(33)24-16-20-8-1-2-10-22(20)32(24)17-19-6-3-7-19/h1-2,4,8,10-12,16,19,21,27H,3,5-7,9,13-15,17-18,29H2/t21-,27-/m1/s1
InChIKeySRMYCLWLGQAXDE-JIPXPUAJSA-N
MW471.61 g/mol
LogP4.70
Rot. Bonds3

About [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone (PubChem CID 138496365) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone
PubChem CID138496365
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)N2c3cccc4c3N(CCO4)[C@H]2c2cc3ccccc3n2CC2CCC2)C1
InChIInChI=1S/C28H33N5O2/c29-21-9-5-13-30(18-21)28(34)33-23-11-4-12-25-26(23)31(14-15-35-25)27(33)24-16-20-8-1-2-10-22(20)32(24)17-19-6-3-7-19/h1-2,4,8,10-12,16,19,21,27H,3,5-7,9,13-15,17-18,29H2/t21-,27-/m1/s1
InChIKeySRMYCLWLGQAXDE-JIPXPUAJSA-N
XLogP4.70
TPSA66.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone with MolForge

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Related Compounds

2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
CID 175012545
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
CID 156829628
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
(3-aminopiperidin-1-yl)-[2-[1-(cyclobutylmethyl)indol-2-yl]-3-methyl-3H-imidazo[1,2-a]pyridin-2-yl]methanone
CID 138563407
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
2-[(3S)-1-(1-methylindole-2-carbonyl)piperidin-3-yl]acetamide
CID 95786373
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
CID 135355581
2-[1-(cyclobutylmethyl)indol-2-yl]propanoic acid
CID 115107128
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 119379657
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138491432
1-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-propylimidazo[1,2-a]pyridin-7-yl]ethenyl]piperidin-3-amine
CID 138578765
3-[(3R)-1-(1-ethylindole-2-carbonyl)piperidin-3-yl]propanoic acid
CID 129414879

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone (CID 138496365) is [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone is N[C@@H]1CCCN(C(=O)N2c3cccc4c3N(CCO4)[C@H]2c2cc3ccccc3n2CC2CCC2)C1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone?
The InChIKey is SRMYCLWLGQAXDE-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H33N5O2/c29-21-9-5-13-30(18-21)28(34)33-23-11-4-12-25-26(23)31(14-15-35-25)27(33)24-16-20-8-1-2-10-22(20)32(24)17-19-6-3-7-19/h1-2,4,8,10-12,16,19,21,27H,3,5-7,9,13-15,17-18,29H2/t21-,27-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone has a molecular weight of 471.61 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone is sourced from PubChem (CID 138496365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).