N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

C28H40N4O3 — CID 171135635

IUPACN-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESCN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1
InChIInChI=1S/C28H40N4O3/c1-30-13-11-25(12-14-30)32-19-23-5-2-3-7-26(23)35-16-4-6-22-18-31(28(34)20-32)15-10-21(22)17-27(33)29-24-8-9-24/h2-7,21-22,24-25H,8-20H2,1H3,(H,29,33)/t21-,22-/m0/s1
InChIKeySEXSTLNPIWAKOH-VXKWHMMOSA-N
MW480.65 g/mol
LogP2.66
Rot. Bonds4

About N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (PubChem CID 171135635) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
PubChem CID171135635
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESCN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1
InChIInChI=1S/C28H40N4O3/c1-30-13-11-25(12-14-30)32-19-23-5-2-3-7-26(23)35-16-4-6-22-18-31(28(34)20-32)15-10-21(22)17-27(33)29-24-8-9-24/h2-7,21-22,24-25H,8-20H2,1H3,(H,29,33)/t21-,22-/m0/s1
InChIKeySEXSTLNPIWAKOH-VXKWHMMOSA-N
XLogP2.66
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(16S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 172883752
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 171135647
(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135812
N-cyclopropyl-2-[(16S,17S)-4-[(2-hydroxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135641
2-[(16S,17S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 129008837
N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135639
N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165475
(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165544
2-[(14Z,16S,17S)-4-(cyclopropylmethyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-propan-2-ylacetamide
CID 122165576
2-[(14Z,16S,17S)-2-oxo-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165638
2-[(14Z,16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 125415694
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 171135859

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (CID 171135635) is N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1.
What is the InChIKey of N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The InChIKey is SEXSTLNPIWAKOH-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-30-13-11-25(12-14-30)32-19-23-5-2-3-7-26(23)35-16-4-6-22-18-31(28(34)20-32)15-10-21(22)17-27(33)29-24-8-9-24/h2-7,21-22,24-25H,8-20H2,1H3,(H,29,33)/t21-,22-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide has a molecular weight of 480.65 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is sourced from PubChem (CID 171135635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).