2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

C39H46N10O3 — CID 68554234

IUPAC2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(-c2ccc3[nH]ccc3c2)nc2c1CCN(C1CCN(Cc3cccnc3)CC1)C2.O=C(O)N1C=CC2=C(C1)NCN=C2
InChIInChI=1S/C31H37N7O.C8H9N3O2/c1-22-21-39-16-15-38(22)31-27-9-14-37(26-7-12-36(13-8-26)19-23-3-2-10-32-18-23)20-29(27)34-30(35-31)25-4-5-28-24(17-25)6-11-33-28;12-8(13)11-2-1-6-3-9-5-10-7(6)4-11/h2-6,10-11,17-18,22,26,33H,7-9,12-16,19-21H2,1H3;1-3,10H,4-5H2,(H,12,13)/t22-;/m0./s1
InChIKeyQJMNILLKHDWWDZ-FTBISJDPSA-N
MW702.86 g/mol
LogP4.65
Rot. Bonds5

About 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 68554234) has the molecular formula C39H46N10O3 and a molecular weight of 702.86 g/mol. Its IUPAC name is 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID68554234
Molecular FormulaC39H46N10O3
Molecular Weight702.86 g/mol
Exact Mass702.38
IUPAC Name2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(-c2ccc3[nH]ccc3c2)nc2c1CCN(C1CCN(Cc3cccnc3)CC1)C2.O=C(O)N1C=CC2=C(C1)NCN=C2
InChIInChI=1S/C31H37N7O.C8H9N3O2/c1-22-21-39-16-15-38(22)31-27-9-14-37(26-7-12-36(13-8-26)19-23-3-2-10-32-18-23)20-29(27)34-30(35-31)25-4-5-28-24(17-25)6-11-33-28;12-8(13)11-2-1-6-3-9-5-10-7(6)4-11/h2-6,10-11,17-18,22,26,33H,7-9,12-16,19-21H2,1H3;1-3,10H,4-5H2,(H,12,13)/t22-;/m0./s1
InChIKeyQJMNILLKHDWWDZ-FTBISJDPSA-N
XLogP4.65
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.86
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (CID 68554234) is 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(-c2ccc3[nH]ccc3c2)nc2c1CCN(C1CCN(Cc3cccnc3)CC1)C2.O=C(O)N1C=CC2=C(C1)NCN=C2.
What is the InChIKey of 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is QJMNILLKHDWWDZ-FTBISJDPSA-N. The full InChI is InChI=1S/C31H37N7O.C8H9N3O2/c1-22-21-39-16-15-38(22)31-27-9-14-37(26-7-12-36(13-8-26)19-23-3-2-10-32-18-23)20-29(27)34-30(35-31)25-4-5-28-24(17-25)6-11-33-28;12-8(13)11-2-1-6-3-9-5-10-7(6)4-11/h2-6,10-11,17-18,22,26,33H,7-9,12-16,19-21H2,1H3;1-3,10H,4-5H2,(H,12,13)/t22-;/m0./s1.
What are the key properties of 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 702.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 68554234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).