ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate

C20H26N6O3 — CID 52945704

IUPACethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1
InChIInChI=1S/C20H26N6O3/c1-3-29-20(28)26-8-6-13(7-9-26)23-19-22-10-12-4-5-14-15(18(21)27)11-25(2)17(14)16(12)24-19/h10-11,13H,3-9H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyOKCKMDCMHXPONP-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate

ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 52945704) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate
PubChem CID52945704
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Nameethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1
InChIInChI=1S/C20H26N6O3/c1-3-29-20(28)26-8-6-13(7-9-26)23-19-22-10-12-4-5-14-15(18(21)27)11-25(2)17(14)16(12)24-19/h10-11,13H,3-9H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyOKCKMDCMHXPONP-UHFFFAOYSA-N
XLogP1.71
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate (CID 52945704) is ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1.
What is the InChIKey of ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is OKCKMDCMHXPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-3-29-20(28)26-8-6-13(7-9-26)23-19-22-10-12-4-5-14-15(18(21)27)11-25(2)17(14)16(12)24-19/h10-11,13H,3-9H2,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-carbamoyl-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazolin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 52945704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).