(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

C25H31ClN6O7 — CID 69213587

IUPAC(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCCOC(C)n1nnc(CN(c2ccc(Cl)cc2)[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@](C)(C(OC)OC)[C@H]2O)n1
InChIInChI=1S/C25H31ClN6O7/c1-6-38-15(2)31-28-21(27-29-31)14-30(17-9-7-16(26)8-10-17)22-19-13-18(32(34)35)11-12-20(19)39-25(3,23(22)33)24(36-4)37-5/h7-13,15,22-24,33H,6,14H2,1-5H3/t15?,22-,23+,25+/m1/s1
InChIKeyDCTIKSFQBJQVEW-YHSRKIGJSA-N
MW563.01 g/mol
LogP3.67
Rot. Bonds11

About (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 69213587) has the molecular formula C25H31ClN6O7 and a molecular weight of 563.01 g/mol. Its IUPAC name is (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID69213587
Molecular FormulaC25H31ClN6O7
Molecular Weight563.01 g/mol
Exact Mass562.19
IUPAC Name(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCCOC(C)n1nnc(CN(c2ccc(Cl)cc2)[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@](C)(C(OC)OC)[C@H]2O)n1
InChIInChI=1S/C25H31ClN6O7/c1-6-38-15(2)31-28-21(27-29-31)14-30(17-9-7-16(26)8-10-17)22-19-13-18(32(34)35)11-12-20(19)39-25(3,23(22)33)24(36-4)37-5/h7-13,15,22-24,33H,6,14H2,1-5H3/t15?,22-,23+,25+/m1/s1
InChIKeyDCTIKSFQBJQVEW-YHSRKIGJSA-N
XLogP3.67
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 69213587) is (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is CCOC(C)n1nnc(CN(c2ccc(Cl)cc2)[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@](C)(C(OC)OC)[C@H]2O)n1.
What is the InChIKey of (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is DCTIKSFQBJQVEW-YHSRKIGJSA-N. The full InChI is InChI=1S/C25H31ClN6O7/c1-6-38-15(2)31-28-21(27-29-31)14-30(17-9-7-16(26)8-10-17)22-19-13-18(32(34)35)11-12-20(19)39-25(3,23(22)33)24(36-4)37-5/h7-13,15,22-24,33H,6,14H2,1-5H3/t15?,22-,23+,25+/m1/s1.
What are the key properties of (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 563.01 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 69213587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).