1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione

C27H28N4O4 — CID 67569898

IUPAC1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c(=O)c4ccc5ncccc5c43)C[C@@H]1CO2
InChIInChI=1S/C27H28N4O4/c1-34-22-7-4-8-23-24(22)20-15-30(14-17(20)16-35-23)12-2-3-13-31-25-18-6-5-11-28-21(18)10-9-19(25)26(32)29-27(31)33/h4-11,17,20H,2-3,12-16H2,1H3,(H,29,32,33)/t17-,20-/m1/s1
InChIKeyOXPSDHWYDRWMHA-YLJYHZDGSA-N
MW472.55 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione

1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione (PubChem CID 67569898) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione
PubChem CID67569898
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c(=O)c4ccc5ncccc5c43)C[C@@H]1CO2
InChIInChI=1S/C27H28N4O4/c1-34-22-7-4-8-23-24(22)20-15-30(14-17(20)16-35-23)12-2-3-13-31-25-18-6-5-11-28-21(18)10-9-19(25)26(32)29-27(31)33/h4-11,17,20H,2-3,12-16H2,1H3,(H,29,32,33)/t17-,20-/m1/s1
InChIKeyOXPSDHWYDRWMHA-YLJYHZDGSA-N
XLogP3.13
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione?
The IUPAC name of 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione (CID 67569898) is 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione.
What is the SMILES notation for 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione?
The canonical SMILES for 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c(=O)c4ccc5ncccc5c43)C[C@@H]1CO2.
What is the InChIKey of 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione?
The InChIKey is OXPSDHWYDRWMHA-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-22-7-4-8-23-24(22)20-15-30(14-17(20)16-35-23)12-2-3-13-31-25-18-6-5-11-28-21(18)10-9-19(25)26(32)29-27(31)33/h4-11,17,20H,2-3,12-16H2,1H3,(H,29,32,33)/t17-,20-/m1/s1.
What are the key properties of 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione?
1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione has a molecular weight of 472.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione is sourced from PubChem (CID 67569898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).