(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate

C20H31N3O2 — CID 71453074

IUPAC(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIInChI=1S/C20H31N3O2/c1-3-4-5-6-7-12-21-20(24)25-17-10-11-18-16(14-17)15-23-13-8-9-19(23)22(18)2/h10-11,14,19H,3-9,12-13,15H2,1-2H3,(H,21,24)
InChIKeyCMQGYBSTIHAZAK-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.12
Rot. Bonds7

About (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate

(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate (PubChem CID 71453074) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate
PubChem CID71453074
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIInChI=1S/C20H31N3O2/c1-3-4-5-6-7-12-21-20(24)25-17-10-11-18-16(14-17)15-23-13-8-9-19(23)22(18)2/h10-11,14,19H,3-9,12-13,15H2,1-2H3,(H,21,24)
InChIKeyCMQGYBSTIHAZAK-UHFFFAOYSA-N
XLogP4.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate?
The IUPAC name of (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate (CID 71453074) is (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate.
What is the SMILES notation for (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate?
The canonical SMILES for (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C.
What is the InChIKey of (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate?
The InChIKey is CMQGYBSTIHAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-4-5-6-7-12-21-20(24)25-17-10-11-18-16(14-17)15-23-13-8-9-19(23)22(18)2/h10-11,14,19H,3-9,12-13,15H2,1-2H3,(H,21,24).
What are the key properties of (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate?
(4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate has a molecular weight of 345.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-7-yl) N-heptylcarbamate is sourced from PubChem (CID 71453074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).