2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

C27H36N4O5 — CID 136964669

IUPAC2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESC=C/C=C(\C=C/COCC1CC1)C(=O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C27H36N4O5/c1-2-4-20(5-3-13-35-17-19-6-7-19)26(33)21-8-11-31(12-9-21)16-25(32)28-15-24-29-23-10-14-36-18-22(23)27(34)30-24/h2-5,19,21H,1,6-18H2,(H,28,32)(H,29,30,34)/b5-3-,20-4+
InChIKeyVMEYMUHYXHQNCA-FSQYMNRGSA-N
MW496.61 g/mol
LogP1.84
Rot. Bonds12

About 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 136964669) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID136964669
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESC=C/C=C(\C=C/COCC1CC1)C(=O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C27H36N4O5/c1-2-4-20(5-3-13-35-17-19-6-7-19)26(33)21-8-11-31(12-9-21)16-25(32)28-15-24-29-23-10-14-36-18-22(23)27(34)30-24/h2-5,19,21H,1,6-18H2,(H,28,32)(H,29,30,34)/b5-3-,20-4+
InChIKeyVMEYMUHYXHQNCA-FSQYMNRGSA-N
XLogP1.84
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (CID 136964669) is 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is C=C/C=C(\C=C/COCC1CC1)C(=O)C1CCN(CC(=O)NCc2nc3c(c(=O)[nH]2)COCC3)CC1.
What is the InChIKey of 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is VMEYMUHYXHQNCA-FSQYMNRGSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-2-4-20(5-3-13-35-17-19-6-7-19)26(33)21-8-11-31(12-9-21)16-25(32)28-15-24-29-23-10-14-36-18-22(23)27(34)30-24/h2-5,19,21H,1,6-18H2,(H,28,32)(H,29,30,34)/b5-3-,20-4+.
What are the key properties of 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 1.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 136964669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).