(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C20H30N4O2 — CID 98135713

IUPAC(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)CC1
InChIInChI=1S/C20H30N4O2/c1-23-9-7-15(12-23)19-21-11-16-13-24(10-8-18(16)22-19)20(25)14-3-5-17(26-2)6-4-14/h11,14-15,17H,3-10,12-13H2,1-2H3/t14?,15-,17?/m0/s1
InChIKeyLKRLJWKRLBKTBE-CKDBGZEDSA-N
MW358.49 g/mol
LogP1.99
Rot. Bonds3

About (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 98135713) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID98135713
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)CC1
InChIInChI=1S/C20H30N4O2/c1-23-9-7-15(12-23)19-21-11-16-13-24(10-8-18(16)22-19)20(25)14-3-5-17(26-2)6-4-14/h11,14-15,17H,3-10,12-13H2,1-2H3/t14?,15-,17?/m0/s1
InChIKeyLKRLJWKRLBKTBE-CKDBGZEDSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 98135713) is (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COC1CCC(C(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is LKRLJWKRLBKTBE-CKDBGZEDSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-23-9-7-15(12-23)19-21-11-16-13-24(10-8-18(16)22-19)20(25)14-3-5-17(26-2)6-4-14/h11,14-15,17H,3-10,12-13H2,1-2H3/t14?,15-,17?/m0/s1.
What are the key properties of (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 358.49 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 98135713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).