1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate

C20H21N3O3 — CID 42648559

IUPAC1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC2CCN3Cc4ccccc4N=C23)cc1
InChIInChI=1S/C20H21N3O3/c1-25-16-8-6-14(7-9-16)12-21-20(24)26-18-10-11-23-13-15-4-2-3-5-17(15)22-19(18)23/h2-9,18H,10-13H2,1H3,(H,21,24)
InChIKeyLBTJJTDKGVUZES-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.24
Rot. Bonds4

About 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate

1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 42648559) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID42648559
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC2CCN3Cc4ccccc4N=C23)cc1
InChIInChI=1S/C20H21N3O3/c1-25-16-8-6-14(7-9-16)12-21-20(24)26-18-10-11-23-13-15-4-2-3-5-17(15)22-19(18)23/h2-9,18H,10-13H2,1H3,(H,21,24)
InChIKeyLBTJJTDKGVUZES-UHFFFAOYSA-N
XLogP3.24
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(4-methoxyphenyl)methyl]-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886512
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
CID 71792825
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
N-[(4-methoxyphenyl)methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 3222630
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
N-[(4-methoxyphenyl)methyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 110838996
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
2-[4-[(4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 134698273
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275

Frequently Asked Questions

What is the IUPAC name of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate (CID 42648559) is 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OC2CCN3Cc4ccccc4N=C23)cc1.
What is the InChIKey of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is LBTJJTDKGVUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-16-8-6-14(7-9-16)12-21-20(24)26-18-10-11-23-13-15-4-2-3-5-17(15)22-19(18)23/h2-9,18H,10-13H2,1H3,(H,21,24).
What are the key properties of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate?
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 42648559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).