[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate

C40H41ClN2O4 — CID 174387337

IUPAC[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate
SMILESCC1(C)CCc2c(N)c(Cl)cc(C(=O)OC3CCN(Cc4occc4C4CCc5c(ccc6c5ccc5ccccc56)C4)CC3)c2O1
InChIInChI=1S/C40H41ClN2O4/c1-40(2)17-13-33-37(42)35(41)22-34(38(33)47-40)39(44)46-27-14-18-43(19-15-27)23-36-30(16-20-45-36)26-8-10-29-25(21-26)9-12-31-28-6-4-3-5-24(28)7-11-32(29)31/h3-7,9,11-12,16,20,22,26-27H,8,10,13-15,17-19,21,23,42H2,1-2H3
InChIKeyVLWQGQXNBQIRRU-UHFFFAOYSA-N
MW649.23 g/mol
LogP9.02
Rot. Bonds5

About [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate

[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate (PubChem CID 174387337) has the molecular formula C40H41ClN2O4 and a molecular weight of 649.23 g/mol. Its IUPAC name is [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate.

Molecular Properties

Compound Name[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate
PubChem CID174387337
Molecular FormulaC40H41ClN2O4
Molecular Weight649.23 g/mol
Exact Mass648.28
IUPAC Name[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate
SMILESCC1(C)CCc2c(N)c(Cl)cc(C(=O)OC3CCN(Cc4occc4C4CCc5c(ccc6c5ccc5ccccc56)C4)CC3)c2O1
InChIInChI=1S/C40H41ClN2O4/c1-40(2)17-13-33-37(42)35(41)22-34(38(33)47-40)39(44)46-27-14-18-43(19-15-27)23-36-30(16-20-45-36)26-8-10-29-25(21-26)9-12-31-28-6-4-3-5-24(28)7-11-32(29)31/h3-7,9,11-12,16,20,22,26-27H,8,10,13-15,17-19,21,23,42H2,1-2H3
InChIKeyVLWQGQXNBQIRRU-UHFFFAOYSA-N
XLogP9.02
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.23
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 67606533
6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid
CID 19853899
2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine
CID 174805610
[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 142663789
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484
methyl 2-[(4-benzoylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 18150309
N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide
CID 174317698
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-methylcarbamate
CID 91291495
2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline
CID 174452403

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate?
The IUPAC name of [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate (CID 174387337) is [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate.
What is the SMILES notation for [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate?
The canonical SMILES for [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate is CC1(C)CCc2c(N)c(Cl)cc(C(=O)OC3CCN(Cc4occc4C4CCc5c(ccc6c5ccc5ccccc56)C4)CC3)c2O1.
What is the InChIKey of [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate?
The InChIKey is VLWQGQXNBQIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN2O4/c1-40(2)17-13-33-37(42)35(41)22-34(38(33)47-40)39(44)46-27-14-18-43(19-15-27)23-36-30(16-20-45-36)26-8-10-29-25(21-26)9-12-31-28-6-4-3-5-24(28)7-11-32(29)31/h3-7,9,11-12,16,20,22,26-27H,8,10,13-15,17-19,21,23,42H2,1-2H3.
What are the key properties of [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate?
[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate has a molecular weight of 649.23 g/mol, XLogP of 9.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate is sourced from PubChem (CID 174387337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).