N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide

C33H33N5O4 — CID 126737783

IUPACN-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc([C@H]4c5ccnc6cc(OC)c(OC)c4c56)c3)cc2)CC1
InChIInChI=1S/C33H33N5O4/c1-4-28(39)35-22-13-16-38(17-14-22)24-10-8-21(9-11-24)36-33(40)37-23-7-5-6-20(18-23)29-25-12-15-34-26-19-27(41-2)32(42-3)31(29)30(25)26/h4-12,15,18-19,22,29H,1,13-14,16-17H2,2-3H3,(H,35,39)(H2,36,37,40)/t29-/m0/s1
InChIKeyMWUPDQSHHCSWLW-LJAQVGFWSA-N
MW563.66 g/mol
LogP5.66
Rot. Bonds8

About N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide

N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide (PubChem CID 126737783) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide
PubChem CID126737783
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc([C@H]4c5ccnc6cc(OC)c(OC)c4c56)c3)cc2)CC1
InChIInChI=1S/C33H33N5O4/c1-4-28(39)35-22-13-16-38(17-14-22)24-10-8-21(9-11-24)36-33(40)37-23-7-5-6-20(18-23)29-25-12-15-34-26-19-27(41-2)32(42-3)31(29)30(25)26/h4-12,15,18-19,22,29H,1,13-14,16-17H2,2-3H3,(H,35,39)(H2,36,37,40)/t29-/m0/s1
InChIKeyMWUPDQSHHCSWLW-LJAQVGFWSA-N
XLogP5.66
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide with MolForge

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Related Compounds

1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
CID 126738306
N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
CID 126737788
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
CID 145278908
1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
CID 145278907
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770603
N-[1-(4-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 139018722
(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
CID 145278952
1-(1-phenylpiperidin-4-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 86837924
1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154597611
N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
CID 169450111

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide (CID 126737783) is N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc([C@H]4c5ccnc6cc(OC)c(OC)c4c56)c3)cc2)CC1.
What is the InChIKey of N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is MWUPDQSHHCSWLW-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-4-28(39)35-22-13-16-38(17-14-22)24-10-8-21(9-11-24)36-33(40)37-23-7-5-6-20(18-23)29-25-12-15-34-26-19-27(41-2)32(42-3)31(29)30(25)26/h4-12,15,18-19,22,29H,1,13-14,16-17H2,2-3H3,(H,35,39)(H2,36,37,40)/t29-/m0/s1.
What are the key properties of N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide?
N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 563.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-[(2S)-9,10-dimethoxy-6-azatricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaen-2-yl]phenyl]carbamoylamino]phenyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 126737783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).