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

C27H28N4O4 — CID 21309039

IUPAC3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCC3C(=O)Nc4c(ccc5ncncc45)C3=O)C[C@H]1CO2
InChIInChI=1S/C27H28N4O4/c1-34-22-6-4-7-23-24(22)20-13-31(12-16(20)14-35-23)10-3-2-5-18-26(32)17-8-9-21-19(11-28-15-29-21)25(17)30-27(18)33/h4,6-9,11,15-16,18,20H,2-3,5,10,12-14H2,1H3,(H,30,33)/t16-,18?,20+/m0/s1
InChIKeyMOZGWCWFHOWXBZ-LYNLNPNLSA-N
MW472.55 g/mol
LogP3.67
Rot. Bonds6

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

3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione (PubChem CID 21309039) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione
PubChem CID21309039
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCC3C(=O)Nc4c(ccc5ncncc45)C3=O)C[C@H]1CO2
InChIInChI=1S/C27H28N4O4/c1-34-22-6-4-7-23-24(22)20-13-31(12-16(20)14-35-23)10-3-2-5-18-26(32)17-8-9-21-19(11-28-15-29-21)25(17)30-27(18)33/h4,6-9,11,15-16,18,20H,2-3,5,10,12-14H2,1H3,(H,30,33)/t16-,18?,20+/m0/s1
InChIKeyMOZGWCWFHOWXBZ-LYNLNPNLSA-N
XLogP3.67
TPSA93.65 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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione?
The IUPAC name of 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione (CID 21309039) is 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione is COc1cccc2c1[C@@H]1CN(CCCCC3C(=O)Nc4c(ccc5ncncc45)C3=O)C[C@H]1CO2.
What is the InChIKey of 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione?
The InChIKey is MOZGWCWFHOWXBZ-LYNLNPNLSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-22-6-4-7-23-24(22)20-13-31(12-16(20)14-35-23)10-3-2-5-18-26(32)17-8-9-21-19(11-28-15-29-21)25(17)30-27(18)33/h4,6-9,11,15-16,18,20H,2-3,5,10,12-14H2,1H3,(H,30,33)/t16-,18?,20+/m0/s1.
What are the key properties of 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione?
3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione has a molecular weight of 472.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione is sourced from PubChem (CID 21309039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).