8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid

C34H42N6O6 — CID 66683656

IUPAC8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OCCN5CCOCC5)cc4)nc2-3)(C2(N)CC2)C1
InChIInChI=1S/C34H42N6O6/c1-32(2,3)46-31(43)40-19-33(20-40,34(35)10-11-34)28-25(30(41)42)24-9-6-22-18-36-29(38-26(22)27(24)37-28)21-4-7-23(8-5-21)45-17-14-39-12-15-44-16-13-39/h4-5,7-8,18,37H,6,9-17,19-20,35H2,1-3H3,(H,41,42)
InChIKeyBAIYMEKBCHFVCM-UHFFFAOYSA-N
MW630.75 g/mol
LogP3.63
Rot. Bonds8

About 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid

8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid (PubChem CID 66683656) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
PubChem CID66683656
Molecular FormulaC34H42N6O6
Molecular Weight630.75 g/mol
Exact Mass630.32
IUPAC Name8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OCCN5CCOCC5)cc4)nc2-3)(C2(N)CC2)C1
InChIInChI=1S/C34H42N6O6/c1-32(2,3)46-31(43)40-19-33(20-40,34(35)10-11-34)28-25(30(41)42)24-9-6-22-18-36-29(38-26(22)27(24)37-28)21-4-7-23(8-5-21)45-17-14-39-12-15-44-16-13-39/h4-5,7-8,18,37H,6,9-17,19-20,35H2,1-3H3,(H,41,42)
InChIKeyBAIYMEKBCHFVCM-UHFFFAOYSA-N
XLogP3.63
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid with MolForge

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Related Compounds

8-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66682665
1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56666416
2-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682664
CID 161180467
CID 161180467
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(4-methoxyphenyl)-1-methyl-4,5-dihydropyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66681862
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
CID 59558620
CID 59558620
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682592
tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate
CID 59558483
4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 89209008
8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66684521
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?
The IUPAC name of 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid (CID 66683656) is 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid.
What is the SMILES notation for 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?
The canonical SMILES for 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid is CC(C)(C)OC(=O)N1CC(c2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OCCN5CCOCC5)cc4)nc2-3)(C2(N)CC2)C1.
What is the InChIKey of 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?
The InChIKey is BAIYMEKBCHFVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-32(2,3)46-31(43)40-19-33(20-40,34(35)10-11-34)28-25(30(41)42)24-9-6-22-18-36-29(38-26(22)27(24)37-28)21-4-7-23(8-5-21)45-17-14-39-12-15-44-16-13-39/h4-5,7-8,18,37H,6,9-17,19-20,35H2,1-3H3,(H,41,42).
What are the key properties of 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?
8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid has a molecular weight of 630.75 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid is sourced from PubChem (CID 66683656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).