[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol

C26H29N5O2 — CID 154619384

IUPAC[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol
SMILESCOc1cc(CO)c2c(c1)N(c1ccc3ncc(-c4cn[nH]c4)cc3c1)CCN(C(C)C)C2
InChIInChI=1S/C26H29N5O2/c1-17(2)30-6-7-31(26-11-23(33-3)10-20(16-32)24(26)15-30)22-4-5-25-18(9-22)8-19(12-27-25)21-13-28-29-14-21/h4-5,8-14,17,32H,6-7,15-16H2,1-3H3,(H,28,29)
InChIKeyOKHAMDQBTFJMMY-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.49
Rot. Bonds5

About [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol

[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol (PubChem CID 154619384) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol.

Molecular Properties

Compound Name[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol
PubChem CID154619384
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol
SMILESCOc1cc(CO)c2c(c1)N(c1ccc3ncc(-c4cn[nH]c4)cc3c1)CCN(C(C)C)C2
InChIInChI=1S/C26H29N5O2/c1-17(2)30-6-7-31(26-11-23(33-3)10-20(16-32)24(26)15-30)22-4-5-25-18(9-22)8-19(12-27-25)21-13-28-29-14-21/h4-5,8-14,17,32H,6-7,15-16H2,1-3H3,(H,28,29)
InChIKeyOKHAMDQBTFJMMY-UHFFFAOYSA-N
XLogP4.49
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol?
The IUPAC name of [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol (CID 154619384) is [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol.
What is the SMILES notation for [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol?
The canonical SMILES for [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol is COc1cc(CO)c2c(c1)N(c1ccc3ncc(-c4cn[nH]c4)cc3c1)CCN(C(C)C)C2.
What is the InChIKey of [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol?
The InChIKey is OKHAMDQBTFJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17(2)30-6-7-31(26-11-23(33-3)10-20(16-32)24(26)15-30)22-4-5-25-18(9-22)8-19(12-27-25)21-13-28-29-14-21/h4-5,8-14,17,32H,6-7,15-16H2,1-3H3,(H,28,29).
What are the key properties of [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol?
[8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol has a molecular weight of 443.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-4-propan-2-yl-1-[3-(1H-pyrazol-4-yl)quinolin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepin-6-yl]methanol is sourced from PubChem (CID 154619384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).