(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C22H26ClN2O2+ — CID 8533007

IUPAC(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H25ClN2O2/c23-20-7-8-21-18(12-20)11-19(15-27-21)22(26)24-13-16-3-5-17(6-4-16)14-25-9-1-2-10-25/h3-8,12,19H,1-2,9-11,13-15H2,(H,24,26)/p+1/t19-/m0/s1
InChIKeyANNLNWVZGTYWGE-IBGZPJMESA-O
MW385.92 g/mol
LogP2.39
Rot. Bonds5

About (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 8533007) has the molecular formula C22H26ClN2O2+ and a molecular weight of 385.92 g/mol. Its IUPAC name is (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID8533007
Molecular FormulaC22H26ClN2O2+
Molecular Weight385.92 g/mol
Exact Mass385.17
IUPAC Name(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H25ClN2O2/c23-20-7-8-21-18(12-20)11-19(15-27-21)22(26)24-13-16-3-5-17(6-4-16)14-25-9-1-2-10-25/h3-8,12,19H,1-2,9-11,13-15H2,(H,24,26)/p+1/t19-/m0/s1
InChIKeyANNLNWVZGTYWGE-IBGZPJMESA-O
XLogP2.39
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
6-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42897099
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
(3R)-6-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51940426
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119547490
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 8533007) is (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ANNLNWVZGTYWGE-IBGZPJMESA-O. The full InChI is InChI=1S/C22H25ClN2O2/c23-20-7-8-21-18(12-20)11-19(15-27-21)22(26)24-13-16-3-5-17(6-4-16)14-25-9-1-2-10-25/h3-8,12,19H,1-2,9-11,13-15H2,(H,24,26)/p+1/t19-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 8533007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).