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

C30H28N8O4 — CID 146604069

IUPACN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cc3ccccc3cn1)CC2
InChIInChI=1S/C30H28N8O4/c1-18(17-39)38-28(34-35-36-38)24-8-5-9-27(32-24)33-29(40)23-12-22-16-37(11-10-20(22)14-26(23)42-2)30(41)25-13-19-6-3-4-7-21(19)15-31-25/h3-9,12-15,18,39H,10-11,16-17H2,1-2H3,(H,32,33,40)/t18-/m1/s1
InChIKeySVAOTJGTBWICKH-GOSISDBHSA-N
MW564.61 g/mol
LogP3.30
Rot. Bonds7

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

N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146604069) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID146604069
Molecular FormulaC30H28N8O4
Molecular Weight564.61 g/mol
Exact Mass564.22
IUPAC NameN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cc3ccccc3cn1)CC2
InChIInChI=1S/C30H28N8O4/c1-18(17-39)38-28(34-35-36-38)24-8-5-9-27(32-24)33-29(40)23-12-22-16-37(11-10-20(22)14-26(23)42-2)30(41)25-13-19-6-3-4-7-21(19)15-31-25/h3-9,12-15,18,39H,10-11,16-17H2,1-2H3,(H,32,33,40)/t18-/m1/s1
InChIKeySVAOTJGTBWICKH-GOSISDBHSA-N
XLogP3.30
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146604069) is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cc3ccccc3cn1)CC2.
What is the InChIKey of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is SVAOTJGTBWICKH-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28N8O4/c1-18(17-39)38-28(34-35-36-38)24-8-5-9-27(32-24)33-29(40)23-12-22-16-37(11-10-20(22)14-26(23)42-2)30(41)25-13-19-6-3-4-7-21(19)15-31-25/h3-9,12-15,18,39H,10-11,16-17H2,1-2H3,(H,32,33,40)/t18-/m1/s1.
What are the key properties of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-(isoquinoline-3-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146604069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).