9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C28H22ClN5O3 — CID 123964159

IUPAC9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[C-]#[N+]C(C)(C)c1ccc(-n2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3cnc4ccc(Cl)nc4c32)cc1
InChIInChI=1S/C28H22ClN5O3/c1-28(2,30-3)18-7-9-19(10-8-18)34-25-21(15-31-22-13-14-23(29)32-24(22)25)26(35)33(27(34)36)16-17-5-11-20(37-4)12-6-17/h5-15H,16H2,1-2,4H3
InChIKeyPZHOYVIGUFANKW-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.96
Rot. Bonds5

About 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 123964159) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID123964159
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[C-]#[N+]C(C)(C)c1ccc(-n2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3cnc4ccc(Cl)nc4c32)cc1
InChIInChI=1S/C28H22ClN5O3/c1-28(2,30-3)18-7-9-19(10-8-18)34-25-21(15-31-22-13-14-23(29)32-24(22)25)26(35)33(27(34)36)16-17-5-11-20(37-4)12-6-17/h5-15H,16H2,1-2,4H3
InChIKeyPZHOYVIGUFANKW-UHFFFAOYSA-N
XLogP4.96
TPSA83.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 123964159) is 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is [C-]#[N+]C(C)(C)c1ccc(-n2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3cnc4ccc(Cl)nc4c32)cc1.
What is the InChIKey of 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PZHOYVIGUFANKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-28(2,30-3)18-7-9-19(10-8-18)34-25-21(15-31-22-13-14-23(29)32-24(22)25)26(35)33(27(34)36)16-17-5-11-20(37-4)12-6-17/h5-15H,16H2,1-2,4H3.
What are the key properties of 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 511.97 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[4-(2-isocyanopropan-2-yl)phenyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 123964159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).