(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid

C15H18N2O5 — CID 44545130

IUPAC(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid
SMILESCOc1cc2c(c(OC)c1OC)N=C1CC[C@@H](C(=O)O)N1C2
InChIInChI=1S/C15H18N2O5/c1-20-10-6-8-7-17-9(15(18)19)4-5-11(17)16-12(8)14(22-3)13(10)21-2/h6,9H,4-5,7H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyTYTPYHOPTHPUJL-VIFPVBQESA-N
MW306.32 g/mol
LogP1.80
Rot. Bonds4

About (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid

(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid (PubChem CID 44545130) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid
PubChem CID44545130
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid
SMILESCOc1cc2c(c(OC)c1OC)N=C1CC[C@@H](C(=O)O)N1C2
InChIInChI=1S/C15H18N2O5/c1-20-10-6-8-7-17-9(15(18)19)4-5-11(17)16-12(8)14(22-3)13(10)21-2/h6,9H,4-5,7H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyTYTPYHOPTHPUJL-VIFPVBQESA-N
XLogP1.80
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid?
The IUPAC name of (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid (CID 44545130) is (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid.
What is the SMILES notation for (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid?
The canonical SMILES for (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid is COc1cc2c(c(OC)c1OC)N=C1CC[C@@H](C(=O)O)N1C2.
What is the InChIKey of (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid?
The InChIKey is TYTPYHOPTHPUJL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N2O5/c1-20-10-6-8-7-17-9(15(18)19)4-5-11(17)16-12(8)14(22-3)13(10)21-2/h6,9H,4-5,7H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid?
(1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,6,7-trimethoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylic acid is sourced from PubChem (CID 44545130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).