4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol

C32H37N3O2 — CID 175611755

IUPAC4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol
SMILES[H]/N=C(/c1cncc(-c2ccc3c(c2)CCC(N2CCC[C@H]2C)CC3)c1)c1ccc2c(c1)OCCC2(C)O
InChIInChI=1S/C32H37N3O2/c1-21-4-3-14-35(21)28-10-7-22-5-6-24(16-23(22)8-11-28)26-17-27(20-34-19-26)31(33)25-9-12-29-30(18-25)37-15-13-32(29,2)36/h5-6,9,12,16-21,28,33,36H,3-4,7-8,10-11,13-15H2,1-2H3/b33-31+/t21-,28?,32?/m1/s1
InChIKeyNLNJGRIWCXXFOO-DTWSGUCVSA-N
MW495.67 g/mol
LogP5.89
Rot. Bonds4

About 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol

4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol (PubChem CID 175611755) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol.

Molecular Properties

Compound Name4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol
PubChem CID175611755
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol
SMILES[H]/N=C(/c1cncc(-c2ccc3c(c2)CCC(N2CCC[C@H]2C)CC3)c1)c1ccc2c(c1)OCCC2(C)O
InChIInChI=1S/C32H37N3O2/c1-21-4-3-14-35(21)28-10-7-22-5-6-24(16-23(22)8-11-28)26-17-27(20-34-19-26)31(33)25-9-12-29-30(18-25)37-15-13-32(29,2)36/h5-6,9,12,16-21,28,33,36H,3-4,7-8,10-11,13-15H2,1-2H3/b33-31+/t21-,28?,32?/m1/s1
InChIKeyNLNJGRIWCXXFOO-DTWSGUCVSA-N
XLogP5.89
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol?
The IUPAC name of 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol (CID 175611755) is 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol.
What is the SMILES notation for 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol?
The canonical SMILES for 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol is [H]/N=C(/c1cncc(-c2ccc3c(c2)CCC(N2CCC[C@H]2C)CC3)c1)c1ccc2c(c1)OCCC2(C)O.
What is the InChIKey of 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol?
The InChIKey is NLNJGRIWCXXFOO-DTWSGUCVSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-21-4-3-14-35(21)28-10-7-22-5-6-24(16-23(22)8-11-28)26-17-27(20-34-19-26)31(33)25-9-12-29-30(18-25)37-15-13-32(29,2)36/h5-6,9,12,16-21,28,33,36H,3-4,7-8,10-11,13-15H2,1-2H3/b33-31+/t21-,28?,32?/m1/s1.
What are the key properties of 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol?
4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol has a molecular weight of 495.67 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol is sourced from PubChem (CID 175611755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).