(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C28H28ClN7O2 — CID 174227351

IUPAC(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESNC1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2CC2=CNC=NC2)n4CCO3)C1
InChIInChI=1S/C28H28ClN7O2/c29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34/h1,3,5,9-12,16,20H,2,4,6-8,13-15,30H2,(H,31,32)
InChIKeyGQEGSPIMIZOMDR-UHFFFAOYSA-N
MW530.03 g/mol
LogP3.78
Rot. Bonds4

About (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 174227351) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID174227351
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESNC1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2CC2=CNC=NC2)n4CCO3)C1
InChIInChI=1S/C28H28ClN7O2/c29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34/h1,3,5,9-12,16,20H,2,4,6-8,13-15,30H2,(H,31,32)
InChIKeyGQEGSPIMIZOMDR-UHFFFAOYSA-N
XLogP3.78
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone with MolForge

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Related Compounds

[(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
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138496367
(3-aminopiperidin-1-yl)-[2-[5,6-difluoro-1-(2-methoxyethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227313
[(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
[(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
sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide
CID 159136346
6-(3-aminopiperidine-1-carbonyl)-2-(1-ethylindol-2-yl)-3-methylbenzimidazole-4-carbonitrile
CID 122703018
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methyl-7-(methylamino)benzimidazol-5-yl]methanone
CID 122703008
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138496355
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
CID 134481914
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 174227351) is (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is NC1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2CC2=CNC=NC2)n4CCO3)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is GQEGSPIMIZOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34/h1,3,5,9-12,16,20H,2,4,6-8,13-15,30H2,(H,31,32).
What are the key properties of (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 530.03 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 174227351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).