[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol

C24H27N3O3 — CID 155313897

IUPAC[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol
SMILESCc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(O)O)cc1
InChIInChI=1S/C24H27N3O3/c1-16-3-5-18(6-4-16)27(2)19-7-8-20-17(10-12-30-23(20)13-19)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15,17,24,26,28-29H,10,12,14H2,1-2H3/t17-/m0/s1
InChIKeyRCEWIOSFWHEORH-KRWDZBQOSA-N
MW405.50 g/mol
LogP4.12
Rot. Bonds6

About [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol

[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol (PubChem CID 155313897) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol.

Molecular Properties

Compound Name[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol
PubChem CID155313897
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol
SMILESCc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(O)O)cc1
InChIInChI=1S/C24H27N3O3/c1-16-3-5-18(6-4-16)27(2)19-7-8-20-17(10-12-30-23(20)13-19)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15,17,24,26,28-29H,10,12,14H2,1-2H3/t17-/m0/s1
InChIKeyRCEWIOSFWHEORH-KRWDZBQOSA-N
XLogP4.12
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol?
The IUPAC name of [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol (CID 155313897) is [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol.
What is the SMILES notation for [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol?
The canonical SMILES for [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol is Cc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(O)O)cc1.
What is the InChIKey of [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol?
The InChIKey is RCEWIOSFWHEORH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-3-5-18(6-4-16)27(2)19-7-8-20-17(10-12-30-23(20)13-19)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15,17,24,26,28-29H,10,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol?
[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol has a molecular weight of 405.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol is sourced from PubChem (CID 155313897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).