2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate

C34H39ClN2O4 — CID 160788045

IUPAC2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate
SMILESCOCCOC(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl
InChIInChI=1S/C34H39ClN2O4/c1-40-10-11-41-33(39)30-16-28-27-5-3-2-4-25(27)15-29(28)32(37(30)31(38)20-35)24-6-8-26(9-7-24)36-34-17-21-12-22(18-34)14-23(13-21)19-34/h2-9,21-23,30,32,36H,10-20H2,1H3/t21?,22?,23?,30-,32+,34?/m1/s1
InChIKeySBLWLJZLDLANII-FKPAATTFSA-N
MW575.15 g/mol
LogP6.15
Rot. Bonds8

About 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate

2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate (PubChem CID 160788045) has the molecular formula C34H39ClN2O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate
PubChem CID160788045
Molecular FormulaC34H39ClN2O4
Molecular Weight575.15 g/mol
Exact Mass574.26
IUPAC Name2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate
SMILESCOCCOC(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl
InChIInChI=1S/C34H39ClN2O4/c1-40-10-11-41-33(39)30-16-28-27-5-3-2-4-25(27)15-29(28)32(37(30)31(38)20-35)24-6-8-26(9-7-24)36-34-17-21-12-22(18-34)14-23(13-21)19-34/h2-9,21-23,30,32,36H,10-20H2,1H3/t21?,22?,23?,30-,32+,34?/m1/s1
InChIKeySBLWLJZLDLANII-FKPAATTFSA-N
XLogP6.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 147795156
(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
CID 159801977
1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 159928773
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 164823362
methyl (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159367180
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
CID 175988743
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
CID 139446735
2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate
CID 171054112
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 148603901
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053965

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate (CID 160788045) is 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate is COCCOC(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl.
What is the InChIKey of 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate?
The InChIKey is SBLWLJZLDLANII-FKPAATTFSA-N. The full InChI is InChI=1S/C34H39ClN2O4/c1-40-10-11-41-33(39)30-16-28-27-5-3-2-4-25(27)15-29(28)32(37(30)31(38)20-35)24-6-8-26(9-7-24)36-34-17-21-12-22(18-34)14-23(13-21)19-34/h2-9,21-23,30,32,36H,10-20H2,1H3/t21?,22?,23?,30-,32+,34?/m1/s1.
What are the key properties of 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate?
2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate has a molecular weight of 575.15 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate is sourced from PubChem (CID 160788045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).