(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone

C23H29N3O2 — CID 154579240

IUPAC(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C23H29N3O2/c1-2-28-22-19-13-11-18(23(27)26-15-7-4-8-16-26)12-14-20(19)24-21(25-22)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyLRTDQPPCTOWHSA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.05
Rot. Bonds4

About (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone

(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone (PubChem CID 154579240) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
PubChem CID154579240
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C23H29N3O2/c1-2-28-22-19-13-11-18(23(27)26-15-7-4-8-16-26)12-14-20(19)24-21(25-22)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyLRTDQPPCTOWHSA-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 154579256
1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
CID 154579255
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 146073929
4-ethoxy-N-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579242
4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073937
4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579257
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579250
4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579247
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579244
1-(3,5-dimethylpiperidin-1-yl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]ethanone
CID 54328420
4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073905
[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone?
The IUPAC name of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone (CID 154579240) is (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCCC1)CC2.
What is the InChIKey of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone?
The InChIKey is LRTDQPPCTOWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-28-22-19-13-11-18(23(27)26-15-7-4-8-16-26)12-14-20(19)24-21(25-22)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3.
What are the key properties of (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone?
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone has a molecular weight of 379.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 154579240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).