2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H29N9O4 — CID 146604143

IUPAC2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cnn(C3CC3)c1)CC2
InChIInChI=1S/C27H29N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)21-10-18-13-34(9-8-17(18)11-23(21)40-2)27(39)19-12-28-35(14-19)20-6-7-20/h3-5,10-12,14,16,20,37H,6-9,13,15H2,1-2H3,(H,29,30,38)/t16-/m1/s1
InChIKeyQWCJZLPSYOMAPD-MRXNPFEDSA-N
MW543.59 g/mol
LogP2.28
Rot. Bonds8

About 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146604143) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID146604143
Molecular FormulaC27H29N9O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cnn(C3CC3)c1)CC2
InChIInChI=1S/C27H29N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)21-10-18-13-34(9-8-17(18)11-23(21)40-2)27(39)19-12-28-35(14-19)20-6-7-20/h3-5,10-12,14,16,20,37H,6-9,13,15H2,1-2H3,(H,29,30,38)/t16-/m1/s1
InChIKeyQWCJZLPSYOMAPD-MRXNPFEDSA-N
XLogP2.28
TPSA153.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146604143) is 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cnn(C3CC3)c1)CC2.
What is the InChIKey of 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is QWCJZLPSYOMAPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)21-10-18-13-34(9-8-17(18)11-23(21)40-2)27(39)19-12-28-35(14-19)20-6-7-20/h3-5,10-12,14,16,20,37H,6-9,13,15H2,1-2H3,(H,29,30,38)/t16-/m1/s1.
What are the key properties of 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpyrazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146604143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).