(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide

C31H53N3O2 — CID 89300534

IUPAC(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide
SMILESC=C(C)/C(=C\CC(N)C1CCC(C(C)N2CCOCC2)CC1)[C@H](C1C=CCCC1C)C(C)(C)C(N)=O
InChIInChI=1S/C31H53N3O2/c1-21(2)26(29(31(5,6)30(33)35)27-10-8-7-9-22(27)3)15-16-28(32)25-13-11-24(12-14-25)23(4)34-17-19-36-20-18-34/h8,10,15,22-25,27-29H,1,7,9,11-14,16-20,32H2,2-6H3,(H2,33,35)/b26-15+/t22?,23?,24?,25?,27?,28?,29-/m1/s1
InChIKeyCMAVJDCNTAZFMD-JOBGJBDGSA-N
MW499.78 g/mol
LogP5.46
Rot. Bonds10

About (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide

(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide (PubChem CID 89300534) has the molecular formula C31H53N3O2 and a molecular weight of 499.78 g/mol. Its IUPAC name is (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide.

Molecular Properties

Compound Name(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide
PubChem CID89300534
Molecular FormulaC31H53N3O2
Molecular Weight499.78 g/mol
Exact Mass499.41
IUPAC Name(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide
SMILESC=C(C)/C(=C\CC(N)C1CCC(C(C)N2CCOCC2)CC1)[C@H](C1C=CCCC1C)C(C)(C)C(N)=O
InChIInChI=1S/C31H53N3O2/c1-21(2)26(29(31(5,6)30(33)35)27-10-8-7-9-22(27)3)15-16-28(32)25-13-11-24(12-14-25)23(4)34-17-19-36-20-18-34/h8,10,15,22-25,27-29H,1,7,9,11-14,16-20,32H2,2-6H3,(H2,33,35)/b26-15+/t22?,23?,24?,25?,27?,28?,29-/m1/s1
InChIKeyCMAVJDCNTAZFMD-JOBGJBDGSA-N
XLogP5.46
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide?
The IUPAC name of (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide (CID 89300534) is (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide.
What is the SMILES notation for (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide?
The canonical SMILES for (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide is C=C(C)/C(=C\CC(N)C1CCC(C(C)N2CCOCC2)CC1)[C@H](C1C=CCCC1C)C(C)(C)C(N)=O.
What is the InChIKey of (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide?
The InChIKey is CMAVJDCNTAZFMD-JOBGJBDGSA-N. The full InChI is InChI=1S/C31H53N3O2/c1-21(2)26(29(31(5,6)30(33)35)27-10-8-7-9-22(27)3)15-16-28(32)25-13-11-24(12-14-25)23(4)34-17-19-36-20-18-34/h8,10,15,22-25,27-29H,1,7,9,11-14,16-20,32H2,2-6H3,(H2,33,35)/b26-15+/t22?,23?,24?,25?,27?,28?,29-/m1/s1.
What are the key properties of (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide?
(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide has a molecular weight of 499.78 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide is sourced from PubChem (CID 89300534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).