[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol

C26H26ClN5O4 — CID 140914444

IUPAC[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H26ClN5O4/c1-36-25-10-18(16-33)22(12-23(25)27)24-15-31-9-7-21(11-26(31)29-24)30-8-6-19(14-30)28-13-17-2-4-20(5-3-17)32(34)35/h2-5,7,9-12,15,19,28,33H,6,8,13-14,16H2,1H3/t19-/m0/s1
InChIKeyWKYDBZVQZXHUCR-IBGZPJMESA-N
MW507.98 g/mol
LogP4.43
Rot. Bonds8

About [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol

[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol (PubChem CID 140914444) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
PubChem CID140914444
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H26ClN5O4/c1-36-25-10-18(16-33)22(12-23(25)27)24-15-31-9-7-21(11-26(31)29-24)30-8-6-19(14-30)28-13-17-2-4-20(5-3-17)32(34)35/h2-5,7,9-12,15,19,28,33H,6,8,13-14,16H2,1H3/t19-/m0/s1
InChIKeyWKYDBZVQZXHUCR-IBGZPJMESA-N
XLogP4.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The IUPAC name of [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol (CID 140914444) is [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol.
What is the SMILES notation for [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The canonical SMILES for [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The InChIKey is WKYDBZVQZXHUCR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-36-25-10-18(16-33)22(12-23(25)27)24-15-31-9-7-21(11-26(31)29-24)30-8-6-19(14-30)28-13-17-2-4-20(5-3-17)32(34)35/h2-5,7,9-12,15,19,28,33H,6,8,13-14,16H2,1H3/t19-/m0/s1.
What are the key properties of [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
[4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol has a molecular weight of 507.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-methoxy-2-[7-[(3S)-3-[(4-nitrophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol is sourced from PubChem (CID 140914444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).