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

C36H46N6O2 — CID 71244766

IUPAC4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCO[C@H]1CCN(c2nc(-c3c(C(C)C)ccc4[nH]ncc34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)CC1(C)C
InChIInChI=1S/C36H46N6O2/c1-22(2)25-10-11-29-26(17-37-40-29)32(25)33-38-28-12-14-41(30-16-24(9-8-23(30)3)36(6)20-44-21-36)18-27(28)34(39-33)42-15-13-31(43-7)35(4,5)19-42/h8-11,16-17,22,31H,12-15,18-21H2,1-7H3,(H,37,40)/t31-/m0/s1
InChIKeyVURHDCQAESTWMC-HKBQPEDESA-N
MW594.80 g/mol
LogP6.55
Rot. Bonds6

About 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71244766) has the molecular formula C36H46N6O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID71244766
Molecular FormulaC36H46N6O2
Molecular Weight594.80 g/mol
Exact Mass594.37
IUPAC Name4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCO[C@H]1CCN(c2nc(-c3c(C(C)C)ccc4[nH]ncc34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)CC1(C)C
InChIInChI=1S/C36H46N6O2/c1-22(2)25-10-11-29-26(17-37-40-29)32(25)33-38-28-12-14-41(30-16-24(9-8-23(30)3)36(6)20-44-21-36)18-27(28)34(39-33)42-15-13-31(43-7)35(4,5)19-42/h8-11,16-17,22,31H,12-15,18-21H2,1-7H3,(H,37,40)/t31-/m0/s1
InChIKeyVURHDCQAESTWMC-HKBQPEDESA-N
XLogP6.55
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71244766) is 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CO[C@H]1CCN(c2nc(-c3c(C(C)C)ccc4[nH]ncc34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)CC1(C)C.
What is the InChIKey of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VURHDCQAESTWMC-HKBQPEDESA-N. The full InChI is InChI=1S/C36H46N6O2/c1-22(2)25-10-11-29-26(17-37-40-29)32(25)33-38-28-12-14-41(30-16-24(9-8-23(30)3)36(6)20-44-21-36)18-27(28)34(39-33)42-15-13-31(43-7)35(4,5)19-42/h8-11,16-17,22,31H,12-15,18-21H2,1-7H3,(H,37,40)/t31-/m0/s1.
What are the key properties of 4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 594.80 g/mol, XLogP of 6.55, 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-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71244766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).