4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C33H42N6O2 — CID 71244800

IUPAC4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(C)c(N2CCc3nc(-c4c(C(C)C)ccc5[nH]ncc45)nc(N4CC[C@H](OC)C(C)(C)C4)c3C2)c1
InChIInChI=1S/C33H42N6O2/c1-20(2)23-10-11-27-24(17-34-37-27)30(23)31-35-26-12-14-38(28-16-22(40-6)9-8-21(28)3)18-25(26)32(36-31)39-15-13-29(41-7)33(4,5)19-39/h8-11,16-17,20,29H,12-15,18-19H2,1-7H3,(H,34,37)/t29-/m0/s1
InChIKeyMLBYIURRTNTQBB-LJAQVGFWSA-N
MW554.74 g/mol
LogP6.27
Rot. Bonds6

About 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71244800) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID71244800
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(C)c(N2CCc3nc(-c4c(C(C)C)ccc5[nH]ncc45)nc(N4CC[C@H](OC)C(C)(C)C4)c3C2)c1
InChIInChI=1S/C33H42N6O2/c1-20(2)23-10-11-27-24(17-34-37-27)30(23)31-35-26-12-14-38(28-16-22(40-6)9-8-21(28)3)18-25(26)32(36-31)39-15-13-29(41-7)33(4,5)19-39/h8-11,16-17,20,29H,12-15,18-19H2,1-7H3,(H,34,37)/t29-/m0/s1
InChIKeyMLBYIURRTNTQBB-LJAQVGFWSA-N
XLogP6.27
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71244800) is 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc(C)c(N2CCc3nc(-c4c(C(C)C)ccc5[nH]ncc45)nc(N4CC[C@H](OC)C(C)(C)C4)c3C2)c1.
What is the InChIKey of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is MLBYIURRTNTQBB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-20(2)23-10-11-27-24(17-34-37-27)30(23)31-35-26-12-14-38(28-16-22(40-6)9-8-21(28)3)18-25(26)32(36-31)39-15-13-29(41-7)33(4,5)19-39/h8-11,16-17,20,29H,12-15,18-19H2,1-7H3,(H,34,37)/t29-/m0/s1.
What are the key properties of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 554.74 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-(5-methoxy-2-methylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71244800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).