N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

C31H37N5O2 — CID 171414023

IUPACN-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4c3C3CCCC3C4)ccc12
InChIInChI=1S/C31H37N5O2/c1-3-28(37)32-14-15-33-30-26-13-12-21(25-11-5-8-22-17-20-7-4-10-24(20)29(22)25)18-27(26)34-31(35-30)38-19-23-9-6-16-36(23)2/h3,5,8,11-13,18,20,23-24H,1,4,6-7,9-10,14-17,19H2,2H3,(H,32,37)(H,33,34,35)/t20?,23-,24?/m0/s1
InChIKeyFNGVTBDVJKNRCB-GWHCDVRWSA-N
MW511.67 g/mol
LogP4.92
Rot. Bonds9

About N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 171414023) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID171414023
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4c3C3CCCC3C4)ccc12
InChIInChI=1S/C31H37N5O2/c1-3-28(37)32-14-15-33-30-26-13-12-21(25-11-5-8-22-17-20-7-4-10-24(20)29(22)25)18-27(26)34-31(35-30)38-19-23-9-6-16-36(23)2/h3,5,8,11-13,18,20,23-24H,1,4,6-7,9-10,14-17,19H2,2H3,(H,32,37)(H,33,34,35)/t20?,23-,24?/m0/s1
InChIKeyFNGVTBDVJKNRCB-GWHCDVRWSA-N
XLogP4.92
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412188
N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171413158
N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412729
N-[2-[[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]prop-2-enamide
CID 162382893
N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412080
2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412664
1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413622
1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413863
1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413203
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 171412577
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170310655
tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
CID 162382787

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (CID 171414023) is N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4c3C3CCCC3C4)ccc12.
What is the InChIKey of N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is FNGVTBDVJKNRCB-GWHCDVRWSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-3-28(37)32-14-15-33-30-26-13-12-21(25-11-5-8-22-17-20-7-4-10-24(20)29(22)25)18-27(26)34-31(35-30)38-19-23-9-6-16-36(23)2/h3,5,8,11-13,18,20,23-24H,1,4,6-7,9-10,14-17,19H2,2H3,(H,32,37)(H,33,34,35)/t20?,23-,24?/m0/s1.
What are the key properties of N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 511.67 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 171414023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).