(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine

C30H40F3N5 — CID 155002097

IUPAC(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C(\C=C/C)C(=C)NC1CC1)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2
InChIInChI=1S/C30H40F3N5/c1-9-10-26(22(5)36-27-12-13-27)17-20(3)34-25(8)38-23(6)29(37-16-15-28(38)18-37)14-11-19(2)21(4)35-24(7)30(31,32)33/h9-11,14,17,24,27-28,34-36H,2-5,8,12-13,15-16,18H2,1,6-7H3/b10-9-,14-11-,26-17+/t24-,28?/m1/s1
InChIKeyAMVGRKHFSQVIAS-NFBZJJFCSA-N
MW527.68 g/mol
LogP6.12
Rot. Bonds13

About (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine

(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine (PubChem CID 155002097) has the molecular formula C30H40F3N5 and a molecular weight of 527.68 g/mol. Its IUPAC name is (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine
PubChem CID155002097
Molecular FormulaC30H40F3N5
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Name(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C(\C=C/C)C(=C)NC1CC1)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2
InChIInChI=1S/C30H40F3N5/c1-9-10-26(22(5)36-27-12-13-27)17-20(3)34-25(8)38-23(6)29(37-16-15-28(38)18-37)14-11-19(2)21(4)35-24(7)30(31,32)33/h9-11,14,17,24,27-28,34-36H,2-5,8,12-13,15-16,18H2,1,6-7H3/b10-9-,14-11-,26-17+/t24-,28?/m1/s1
InChIKeyAMVGRKHFSQVIAS-NFBZJJFCSA-N
XLogP6.12
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine (CID 155002097) is (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine is C=C(/C=C(\C=C/C)C(=C)NC1CC1)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2.
What is the InChIKey of (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine?
The InChIKey is AMVGRKHFSQVIAS-NFBZJJFCSA-N. The full InChI is InChI=1S/C30H40F3N5/c1-9-10-26(22(5)36-27-12-13-27)17-20(3)34-25(8)38-23(6)29(37-16-15-28(38)18-37)14-11-19(2)21(4)35-24(7)30(31,32)33/h9-11,14,17,24,27-28,34-36H,2-5,8,12-13,15-16,18H2,1,6-7H3/b10-9-,14-11-,26-17+/t24-,28?/m1/s1.
What are the key properties of (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine?
(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine has a molecular weight of 527.68 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 155002097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).