(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol

C18H29N3O2 — CID 59134382

IUPAC(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc(N)c(N)cc2[C@H](NCCC2CCCC2)[C@H]1O
InChIInChI=1S/C18H29N3O2/c1-18(2)17(22)16(21-8-7-11-5-3-4-6-11)12-9-13(19)14(20)10-15(12)23-18/h9-11,16-17,21-22H,3-8,19-20H2,1-2H3/t16-,17+/m0/s1
InChIKeyQVMYRJWGSWIPIJ-DLBZAZTESA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds4

About (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 59134382) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID59134382
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc(N)c(N)cc2[C@H](NCCC2CCCC2)[C@H]1O
InChIInChI=1S/C18H29N3O2/c1-18(2)17(22)16(21-8-7-11-5-3-4-6-11)12-9-13(19)14(20)10-15(12)23-18/h9-11,16-17,21-22H,3-8,19-20H2,1-2H3/t16-,17+/m0/s1
InChIKeyQVMYRJWGSWIPIJ-DLBZAZTESA-N
XLogP2.59
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 59134382) is (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol is CC1(C)Oc2cc(N)c(N)cc2[C@H](NCCC2CCCC2)[C@H]1O.
What is the InChIKey of (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is QVMYRJWGSWIPIJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2)17(22)16(21-8-7-11-5-3-4-6-11)12-9-13(19)14(20)10-15(12)23-18/h9-11,16-17,21-22H,3-8,19-20H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 319.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 59134382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).