6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C27H29FN4O3 — CID 46072435

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccc4c(c2)OCO4)CC3)ccc1F
InChIInChI=1S/C27H29FN4O3/c1-18-13-20(6-7-22(18)28)35-26-21-16-31(15-19-5-8-24-25(14-19)34-17-33-24)12-9-23(21)29-27(30-26)32-10-3-2-4-11-32/h5-8,13-14H,2-4,9-12,15-17H2,1H3
InChIKeyMQADMYPGQQENSI-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.99
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072435) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072435
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccc4c(c2)OCO4)CC3)ccc1F
InChIInChI=1S/C27H29FN4O3/c1-18-13-20(6-7-22(18)28)35-26-21-16-31(15-19-5-8-24-25(14-19)34-17-33-24)12-9-23(21)29-27(30-26)32-10-3-2-4-11-32/h5-8,13-14H,2-4,9-12,15-17H2,1H3
InChIKeyMQADMYPGQQENSI-UHFFFAOYSA-N
XLogP4.99
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072435) is 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccc4c(c2)OCO4)CC3)ccc1F.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is MQADMYPGQQENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-13-20(6-7-22(18)28)35-26-21-16-31(15-19-5-8-24-25(14-19)34-17-33-24)12-9-23(21)29-27(30-26)32-10-3-2-4-11-32/h5-8,13-14H,2-4,9-12,15-17H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 476.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).