6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine

C45H78N6 — CID 143352042

IUPAC6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine
SMILESC#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC
InChIInChI=1S/C45H78N6/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3/t33-,40?,41?,42?,43?/m1/s1
InChIKeyPNXKAIXFZGQTKY-RICVDCHFSA-N
MW703.16 g/mol
LogP9.64
Rot. Bonds24

About 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine

6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine (PubChem CID 143352042) has the molecular formula C45H78N6 and a molecular weight of 703.16 g/mol. Its IUPAC name is 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine.

Molecular Properties

Compound Name6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine
PubChem CID143352042
Molecular FormulaC45H78N6
Molecular Weight703.16 g/mol
Exact Mass702.63
IUPAC Name6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine
SMILESC#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC
InChIInChI=1S/C45H78N6/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3/t33-,40?,41?,42?,43?/m1/s1
InChIKeyPNXKAIXFZGQTKY-RICVDCHFSA-N
XLogP9.64
TPSA63.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.16
LogP ≤ 59.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine?
The IUPAC name of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine (CID 143352042) is 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine.
What is the SMILES notation for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine?
The canonical SMILES for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine is C#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC.
What is the InChIKey of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine?
The InChIKey is PNXKAIXFZGQTKY-RICVDCHFSA-N. The full InChI is InChI=1S/C45H78N6/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3/t33-,40?,41?,42?,43?/m1/s1.
What are the key properties of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine?
6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine has a molecular weight of 703.16 g/mol, XLogP of 9.64, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine is sourced from PubChem (CID 143352042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).