3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione

C26H27N5O4 — CID 70204878

IUPAC3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(ccc5cncnc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C26H27N5O4/c1-34-20-5-4-6-21-22(20)19-13-30(12-17(19)14-35-21)9-2-3-10-31-25(32)18-8-7-16-11-27-15-28-23(16)24(18)29-26(31)33/h4-8,11,15,17,19H,2-3,9-10,12-14H2,1H3,(H,29,33)/t17-,19-/m1/s1
InChIKeyINASKJVGRYLTCV-IEBWSBKVSA-N
MW473.53 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione

3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione (PubChem CID 70204878) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione
PubChem CID70204878
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(ccc5cncnc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C26H27N5O4/c1-34-20-5-4-6-21-22(20)19-13-30(12-17(19)14-35-21)9-2-3-10-31-25(32)18-8-7-16-11-27-15-28-23(16)24(18)29-26(31)33/h4-8,11,15,17,19H,2-3,9-10,12-14H2,1H3,(H,29,33)/t17-,19-/m1/s1
InChIKeyINASKJVGRYLTCV-IEBWSBKVSA-N
XLogP2.53
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione?
The IUPAC name of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione (CID 70204878) is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(ccc5cncnc54)c3=O)C[C@@H]1CO2.
What is the InChIKey of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione?
The InChIKey is INASKJVGRYLTCV-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-20-5-4-6-21-22(20)19-13-30(12-17(19)14-35-21)9-2-3-10-31-25(32)18-8-7-16-11-27-15-28-23(16)24(18)29-26(31)33/h4-8,11,15,17,19H,2-3,9-10,12-14H2,1H3,(H,29,33)/t17-,19-/m1/s1.
What are the key properties of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione?
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione has a molecular weight of 473.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione is sourced from PubChem (CID 70204878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).