[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

C27H38N5O+ — CID 144575591

IUPAC[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NCC2CCCCC23CC3)CC1
InChIInChI=1S/C27H37N5O/c1-18-6-7-24-20(15-18)16-23(26(33)30-19(2)28)25(31-24)32-13-8-22(9-14-32)29-17-21-5-3-4-10-27(21)11-12-27/h6-7,15-16,21-22,29H,3-5,8-14,17H2,1-2H3,(H2,28,30,33)/p+1
InChIKeyINGWZLUCVCTQKN-UHFFFAOYSA-O
MW448.64 g/mol
LogP4.54
Rot. Bonds5

About [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (PubChem CID 144575591) has the molecular formula C27H38N5O+ and a molecular weight of 448.64 g/mol. Its IUPAC name is [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
PubChem CID144575591
Molecular FormulaC27H38N5O+
Molecular Weight448.64 g/mol
Exact Mass448.31
IUPAC Name[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NCC2CCCCC23CC3)CC1
InChIInChI=1S/C27H37N5O/c1-18-6-7-24-20(15-18)16-23(26(33)30-19(2)28)25(31-24)32-13-8-22(9-14-32)29-17-21-5-3-4-10-27(21)11-12-27/h6-7,15-16,21-22,29H,3-5,8-14,17H2,1-2H3,(H2,28,30,33)/p+1
InChIKeyINGWZLUCVCTQKN-UHFFFAOYSA-O
XLogP4.54
TPSA87.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-[4-(cyclohexylmethylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide;ethene;molecular hydrogen
CID 144575824
[N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 149467803
[(Z)-N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575717
N-[amino-[2-[4-(cyclopentylamino)piperidin-1-yl]-6-methylquinolin-3-yl]methylidene]acetamide
CID 118263989
N-cyclopentyl-1-[3-(4-iminopent-2-enimidoyl)-6-methylquinolin-2-yl]piperidin-4-amine
CID 123307719
N-cyclopentyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]-6-methylquinolin-2-yl]piperidin-4-amine
CID 118264014
cyclopropylmethanimine;6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinoline-3-carboxamide;molecular hydrogen
CID 144576041
N-(1-aminoethylidene)-2-[4-[[(1S,2S)-2-hydroxycyclopentyl]amino]piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 118264143
6-methyl-2-[4-[(4-methyloxan-4-yl)amino]piperidin-1-yl]quinoline-3-carboxamide
CID 144575495
2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
CID 140681749
[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium
CID 144575432
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712

Frequently Asked Questions

What is the IUPAC name of [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The IUPAC name of [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (CID 144575591) is [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.
What is the SMILES notation for [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The canonical SMILES for [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is [H]/N=C(C)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NCC2CCCCC23CC3)CC1.
What is the InChIKey of [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The InChIKey is INGWZLUCVCTQKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N5O/c1-18-6-7-24-20(15-18)16-23(26(33)30-19(2)28)25(31-24)32-13-8-22(9-14-32)29-17-21-5-3-4-10-27(21)11-12-27/h6-7,15-16,21-22,29H,3-5,8-14,17H2,1-2H3,(H2,28,30,33)/p+1.
What are the key properties of [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
[N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium has a molecular weight of 448.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-ethanimidoyl-C-[6-methyl-2-[4-(spiro[2.5]octan-8-ylmethylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is sourced from PubChem (CID 144575591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).