(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol

C23H29ClN6O4 — CID 10311136

IUPAC(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2C)[C@H]1O
InChIInChI=1S/C23H29ClN6O4/c1-13-10-14(24)6-8-17(13)30(12-19-26-28-29(3)27-19)20-16-11-15(25)7-9-18(16)34-23(2,21(20)31)22(32-4)33-5/h6-11,20-22,31H,12,25H2,1-5H3/t20-,21+,23-/m0/s1
InChIKeyYPAXQTGDDQZZIA-XJUOHMSHSA-N
MW488.98 g/mol
LogP2.63
Rot. Bonds7

About (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol

(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol (PubChem CID 10311136) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
PubChem CID10311136
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Name(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2C)[C@H]1O
InChIInChI=1S/C23H29ClN6O4/c1-13-10-14(24)6-8-17(13)30(12-19-26-28-29(3)27-19)20-16-11-15(25)7-9-18(16)34-23(2,21(20)31)22(32-4)33-5/h6-11,20-22,31H,12,25H2,1-5H3/t20-,21+,23-/m0/s1
InChIKeyYPAXQTGDDQZZIA-XJUOHMSHSA-N
XLogP2.63
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol (CID 10311136) is (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2C)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The InChIKey is YPAXQTGDDQZZIA-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H29ClN6O4/c1-13-10-14(24)6-8-17(13)30(12-19-26-28-29(3)27-19)20-16-11-15(25)7-9-18(16)34-23(2,21(20)31)22(32-4)33-5/h6-11,20-22,31H,12,25H2,1-5H3/t20-,21+,23-/m0/s1.
What are the key properties of (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol has a molecular weight of 488.98 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-6-amino-4-[4-chloro-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).