1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C34H37N5O4 — CID 174249814

IUPAC1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESNCc1ccc(CNc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)CCC3=O)C4=O)cc2)c(C2CC2)c1
InChIInChI=1S/C34H37N5O4/c35-17-21-1-3-24(30(16-21)23-4-5-23)19-36-26-6-8-27(9-7-26)38-34(43)37-18-22-2-12-29-25(15-22)20-39(33(29)42)31-13-10-28(40)11-14-32(31)41/h1-3,6-9,12,15-16,23,31,36H,4-5,10-11,13-14,17-20,35H2,(H2,37,38,43)
InChIKeyASKNBAITBCAOLW-UHFFFAOYSA-N
MW579.70 g/mol
LogP4.99
Rot. Bonds9

About 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 174249814) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID174249814
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESNCc1ccc(CNc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)CCC3=O)C4=O)cc2)c(C2CC2)c1
InChIInChI=1S/C34H37N5O4/c35-17-21-1-3-24(30(16-21)23-4-5-23)19-36-26-6-8-27(9-7-26)38-34(43)37-18-22-2-12-29-25(15-22)20-39(33(29)42)31-13-10-28(40)11-14-32(31)41/h1-3,6-9,12,15-16,23,31,36H,4-5,10-11,13-14,17-20,35H2,(H2,37,38,43)
InChIKeyASKNBAITBCAOLW-UHFFFAOYSA-N
XLogP4.99
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea with MolForge

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
CID 143987126
[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate
CID 59443299
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
[2-[[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methoxy]-2-oxoethyl]azanium
CID 148840261
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46199175
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
CID 171561212

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 174249814) is 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea is NCc1ccc(CNc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)CCC3=O)C4=O)cc2)c(C2CC2)c1.
What is the InChIKey of 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is ASKNBAITBCAOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c35-17-21-1-3-24(30(16-21)23-4-5-23)19-36-26-6-8-27(9-7-26)38-34(43)37-18-22-2-12-29-25(15-22)20-39(33(29)42)31-13-10-28(40)11-14-32(31)41/h1-3,6-9,12,15-16,23,31,36H,4-5,10-11,13-14,17-20,35H2,(H2,37,38,43).
What are the key properties of 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 579.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)-2-cyclopropylphenyl]methylamino]phenyl]-3-[[2-(2,5-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 174249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).