(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide

C30H43N5O3 — CID 155136661

IUPAC(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide
SMILESC=N/C(N)=C(\C=C(/C)c1ccc([C@]23C[C@H]2CN(CCN2CCOCC2)C3)cc1)C(=O)NC1CCC(O)CC1
InChIInChI=1S/C30H43N5O3/c1-21(17-27(28(31)32-2)29(37)33-25-7-9-26(36)10-8-25)22-3-5-23(6-4-22)30-18-24(30)19-35(20-30)12-11-34-13-15-38-16-14-34/h3-6,17,24-26,36H,2,7-16,18-20,31H2,1H3,(H,33,37)/b21-17+,28-27+/t24-,25?,26?,30+/m0/s1
InChIKeyKXBMTQRFKUZRMW-QKHUHUKGSA-N
MW521.71 g/mol
LogP2.29
Rot. Bonds9

About (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide

(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide (PubChem CID 155136661) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide
PubChem CID155136661
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC Name(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide
SMILESC=N/C(N)=C(\C=C(/C)c1ccc([C@]23C[C@H]2CN(CCN2CCOCC2)C3)cc1)C(=O)NC1CCC(O)CC1
InChIInChI=1S/C30H43N5O3/c1-21(17-27(28(31)32-2)29(37)33-25-7-9-26(36)10-8-25)22-3-5-23(6-4-22)30-18-24(30)19-35(20-30)12-11-34-13-15-38-16-14-34/h3-6,17,24-26,36H,2,7-16,18-20,31H2,1H3,(H,33,37)/b21-17+,28-27+/t24-,25?,26?,30+/m0/s1
InChIKeyKXBMTQRFKUZRMW-QKHUHUKGSA-N
XLogP2.29
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide?
The IUPAC name of (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide (CID 155136661) is (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide.
What is the SMILES notation for (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide?
The canonical SMILES for (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide is C=N/C(N)=C(\C=C(/C)c1ccc([C@]23C[C@H]2CN(CCN2CCOCC2)C3)cc1)C(=O)NC1CCC(O)CC1.
What is the InChIKey of (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide?
The InChIKey is KXBMTQRFKUZRMW-QKHUHUKGSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-21(17-27(28(31)32-2)29(37)33-25-7-9-26(36)10-8-25)22-3-5-23(6-4-22)30-18-24(30)19-35(20-30)12-11-34-13-15-38-16-14-34/h3-6,17,24-26,36H,2,7-16,18-20,31H2,1H3,(H,33,37)/b21-17+,28-27+/t24-,25?,26?,30+/m0/s1.
What are the key properties of (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide?
(E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide has a molecular weight of 521.71 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[amino-(methylideneamino)methylidene]-N-(4-hydroxycyclohexyl)-4-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pent-3-enamide is sourced from PubChem (CID 155136661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).