(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C31H34N4O6 — CID 6671733

IUPAC(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C31H34N4O6/c1-2-40-31-25(11-6-16-36)27(24-10-5-9-23-22-8-4-3-7-20(22)17-26(23)24)18-28(41-31)30(37)33-15-14-32-29-13-12-21(19-34-29)35(38)39/h3-5,7-10,12-13,18-19,25,27,31,36H,2,6,11,14-17H2,1H3,(H,32,34)(H,33,37)/t25-,27+,31+/m0/s1
InChIKeyQKTFKOGTHTUCJE-ZRLKGHKBSA-N
MW558.64 g/mol
LogP4.54
Rot. Bonds12

About (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671733) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671733
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C31H34N4O6/c1-2-40-31-25(11-6-16-36)27(24-10-5-9-23-22-8-4-3-7-20(22)17-26(23)24)18-28(41-31)30(37)33-15-14-32-29-13-12-21(19-34-29)35(38)39/h3-5,7-10,12-13,18-19,25,27,31,36H,2,6,11,14-17H2,1H3,(H,32,34)(H,33,37)/t25-,27+,31+/m0/s1
InChIKeyQKTFKOGTHTUCJE-ZRLKGHKBSA-N
XLogP4.54
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671733) is (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QKTFKOGTHTUCJE-ZRLKGHKBSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-2-40-31-25(11-6-16-36)27(24-10-5-9-23-22-8-4-3-7-20(22)17-26(23)24)18-28(41-31)30(37)33-15-14-32-29-13-12-21(19-34-29)35(38)39/h3-5,7-10,12-13,18-19,25,27,31,36H,2,6,11,14-17H2,1H3,(H,32,34)(H,33,37)/t25-,27+,31+/m0/s1.
What are the key properties of (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).