N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

C18H19Cl2N5O — CID 130447977

IUPACN-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESClc1cc(Cl)c2c(c1)[C@H](NCCCNc1nc3ncccc3[nH]1)CCO2
InChIInChI=1S/C18H19Cl2N5O/c19-11-9-12-14(4-8-26-16(12)13(20)10-11)21-6-2-7-23-18-24-15-3-1-5-22-17(15)25-18/h1,3,5,9-10,14,21H,2,4,6-8H2,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyOVBMBYJQHSSGQL-CQSZACIVSA-N
MW392.29 g/mol
LogP4.18
Rot. Bonds6

About N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (PubChem CID 130447977) has the molecular formula C18H19Cl2N5O and a molecular weight of 392.29 g/mol. Its IUPAC name is N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
PubChem CID130447977
Molecular FormulaC18H19Cl2N5O
Molecular Weight392.29 g/mol
Exact Mass391.10
IUPAC NameN-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESClc1cc(Cl)c2c(c1)[C@H](NCCCNc1nc3ncccc3[nH]1)CCO2
InChIInChI=1S/C18H19Cl2N5O/c19-11-9-12-14(4-8-26-16(12)13(20)10-11)21-6-2-7-23-18-24-15-3-1-5-22-17(15)25-18/h1,3,5,9-10,14,21H,2,4,6-8H2,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyOVBMBYJQHSSGQL-CQSZACIVSA-N
XLogP4.18
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (CID 130447977) is N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is Clc1cc(Cl)c2c(c1)[C@H](NCCCNc1nc3ncccc3[nH]1)CCO2.
What is the InChIKey of N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The InChIKey is OVBMBYJQHSSGQL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19Cl2N5O/c19-11-9-12-14(4-8-26-16(12)13(20)10-11)21-6-2-7-23-18-24-15-3-1-5-22-17(15)25-18/h1,3,5,9-10,14,21H,2,4,6-8H2,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine has a molecular weight of 392.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 130447977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).