1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

C31H35N9O4 — CID 171065192

IUPAC1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOCC1CCN(CCNC(=O)c2nn(-c3cc4c(cc3OC)NCCO4)c3cc(-c4cnn5cccnc45)ncc23)CC1
InChIInChI=1S/C31H35N9O4/c1-42-19-20-4-10-38(11-5-20)12-7-34-31(41)29-22-17-35-23(21-18-36-39-9-3-6-33-30(21)39)14-25(22)40(37-29)26-16-27-24(15-28(26)43-2)32-8-13-44-27/h3,6,9,14-18,20,32H,4-5,7-8,10-13,19H2,1-2H3,(H,34,41)
InChIKeyBFOYDQLCCRWHSZ-UHFFFAOYSA-N
MW597.68 g/mol
LogP3.03
Rot. Bonds9

About 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 171065192) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID171065192
Molecular FormulaC31H35N9O4
Molecular Weight597.68 g/mol
Exact Mass597.28
IUPAC Name1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOCC1CCN(CCNC(=O)c2nn(-c3cc4c(cc3OC)NCCO4)c3cc(-c4cnn5cccnc45)ncc23)CC1
InChIInChI=1S/C31H35N9O4/c1-42-19-20-4-10-38(11-5-20)12-7-34-31(41)29-22-17-35-23(21-18-36-39-9-3-6-33-30(21)39)14-25(22)40(37-29)26-16-27-24(15-28(26)43-2)32-8-13-44-27/h3,6,9,14-18,20,32H,4-5,7-8,10-13,19H2,1-2H3,(H,34,41)
InChIKeyBFOYDQLCCRWHSZ-UHFFFAOYSA-N
XLogP3.03
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (CID 171065192) is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is COCC1CCN(CCNC(=O)c2nn(-c3cc4c(cc3OC)NCCO4)c3cc(-c4cnn5cccnc45)ncc23)CC1.
What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is BFOYDQLCCRWHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-42-19-20-4-10-38(11-5-20)12-7-34-31(41)29-22-17-35-23(21-18-36-39-9-3-6-33-30(21)39)14-25(22)40(37-29)26-16-27-24(15-28(26)43-2)32-8-13-44-27/h3,6,9,14-18,20,32H,4-5,7-8,10-13,19H2,1-2H3,(H,34,41).
What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171065192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).