(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen

C35H51N7O6 — CID 142289349

IUPAC(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen
SMILESCC(C)(O)O[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(C(=O)NCCc2ccc(N/C=C(\N)CN(Cc3ccccn3)Cc3ccccn3)cc2)O1.N.[H][H]
InChIInChI=1S/C35H46N6O6.H3N.H2/c1-34(2,43)46-30-19-29-31(47-35(3,4)45-29)32(44-30)33(42)39-18-15-24-11-13-26(14-12-24)40-20-25(36)21-41(22-27-9-5-7-16-37-27)23-28-10-6-8-17-38-28;;/h5-14,16-17,20,29-32,40,43H,15,18-19,21-23,36H2,1-4H3,(H,39,42);1H3;1H/b25-20-;;/t29-,30-,31-,32?;;/m1../s1
InChIKeyQZIIFOHJEGSIPH-XEBPHVCRSA-N
MW665.84 g/mol
LogP3.84
Rot. Bonds14

About (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen

(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen (PubChem CID 142289349) has the molecular formula C35H51N7O6 and a molecular weight of 665.84 g/mol. Its IUPAC name is (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen.

Molecular Properties

Compound Name(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen
PubChem CID142289349
Molecular FormulaC35H51N7O6
Molecular Weight665.84 g/mol
Exact Mass665.39
IUPAC Name(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen
SMILESCC(C)(O)O[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(C(=O)NCCc2ccc(N/C=C(\N)CN(Cc3ccccn3)Cc3ccccn3)cc2)O1.N.[H][H]
InChIInChI=1S/C35H46N6O6.H3N.H2/c1-34(2,43)46-30-19-29-31(47-35(3,4)45-29)32(44-30)33(42)39-18-15-24-11-13-26(14-12-24)40-20-25(36)21-41(22-27-9-5-7-16-37-27)23-28-10-6-8-17-38-28;;/h5-14,16-17,20,29-32,40,43H,15,18-19,21-23,36H2,1-4H3,(H,39,42);1H3;1H/b25-20-;;/t29-,30-,31-,32?;;/m1../s1
InChIKeyQZIIFOHJEGSIPH-XEBPHVCRSA-N
XLogP3.84
TPSA188.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen with MolForge

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Related Compounds

ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
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(2S,3aS,7aS)-6-(dimethylsulfamoyl)-N-(2-pyridin-2-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155876589
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide
CID 101428829
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818442
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CID 109136877
2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene
CID 172578926
(Z)-3-(N-amino-4-methoxyanilino)-1-N,1-N-bis(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
CID 144820253
(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol
CID 172578853
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CID 108963351

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen?
The IUPAC name of (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen (CID 142289349) is (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen.
What is the SMILES notation for (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen?
The canonical SMILES for (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen is CC(C)(O)O[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(C(=O)NCCc2ccc(N/C=C(\N)CN(Cc3ccccn3)Cc3ccccn3)cc2)O1.N.[H][H].
What is the InChIKey of (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen?
The InChIKey is QZIIFOHJEGSIPH-XEBPHVCRSA-N. The full InChI is InChI=1S/C35H46N6O6.H3N.H2/c1-34(2,43)46-30-19-29-31(47-35(3,4)45-29)32(44-30)33(42)39-18-15-24-11-13-26(14-12-24)40-20-25(36)21-41(22-27-9-5-7-16-37-27)23-28-10-6-8-17-38-28;;/h5-14,16-17,20,29-32,40,43H,15,18-19,21-23,36H2,1-4H3,(H,39,42);1H3;1H/b25-20-;;/t29-,30-,31-,32?;;/m1../s1.
What are the key properties of (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen?
(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen has a molecular weight of 665.84 g/mol, XLogP of 3.84, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen is sourced from PubChem (CID 142289349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).