N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

C23H35N5O2 — CID 118263971

IUPACN-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESCO[C@H]1CN(c2ncc(C)cc2C(=O)/N=C(\N)C2CC2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C23H35N5O2/c1-15-12-18(23(29)27-21(24)16-8-9-16)22(25-13-15)28-11-10-19(20(14-28)30-2)26-17-6-4-3-5-7-17/h12-13,16-17,19-20,26H,3-11,14H2,1-2H3,(H2,24,27,29)/t19-,20+/m1/s1
InChIKeyBFYPLYLMYYLFMN-UXHICEINSA-N
MW413.57 g/mol
LogP2.81
Rot. Bonds6

About N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (PubChem CID 118263971) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
PubChem CID118263971
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESCO[C@H]1CN(c2ncc(C)cc2C(=O)/N=C(\N)C2CC2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C23H35N5O2/c1-15-12-18(23(29)27-21(24)16-8-9-16)22(25-13-15)28-11-10-19(20(14-28)30-2)26-17-6-4-3-5-7-17/h12-13,16-17,19-20,26H,3-11,14H2,1-2H3,(H2,24,27,29)/t19-,20+/m1/s1
InChIKeyBFYPLYLMYYLFMN-UXHICEINSA-N
XLogP2.81
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-3-pyridinyl]-N'-methylethene-1,2-diamine
CID 139324738
N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123966369
N-(1-aminoethyl)-2-[4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123692323
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-5-methylpyridine-3-carboxamide
CID 149051942
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
CID 140681742
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
N-(1-aminoethylidene)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-7-fluoro-8-methylquinoline-3-carboxamide
CID 123491507
1-[3-[[(Z)-3-amino-2-methylprop-2-enylidene]amino]-5-methyl-2-pyridinyl]-N-cyclohexyl-3-methoxypiperidin-4-amine
CID 118263928
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N,N,6-trimethylquinoline-3-carboxamide
CID 118263848
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
CID 139325130

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (CID 118263971) is N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is CO[C@H]1CN(c2ncc(C)cc2C(=O)/N=C(\N)C2CC2)CC[C@H]1NC1CCCCC1.
What is the InChIKey of N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is BFYPLYLMYYLFMN-UXHICEINSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-15-12-18(23(29)27-21(24)16-8-9-16)22(25-13-15)28-11-10-19(20(14-28)30-2)26-17-6-4-3-5-7-17/h12-13,16-17,19-20,26H,3-11,14H2,1-2H3,(H2,24,27,29)/t19-,20+/m1/s1.
What are the key properties of N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 118263971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).