2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C24H46N6O2 — CID 162462860

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)(C)C)C2)CC1
InChIInChI=1S/C24H46N6O2/c1-23(2,3)15-10-16(24(32-4)7-8-24)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-5-6-17(25)14-30/h15-19,21-22,27-29H,5-14,25H2,1-4H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyHGRKDJMPVYYFKE-DRVDAXMPSA-N
MW450.67 g/mol
LogP0.91
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462860) has the molecular formula C24H46N6O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462860
Molecular FormulaC24H46N6O2
Molecular Weight450.67 g/mol
Exact Mass450.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)(C)C)C2)CC1
InChIInChI=1S/C24H46N6O2/c1-23(2,3)15-10-16(24(32-4)7-8-24)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-5-6-17(25)14-30/h15-19,21-22,27-29H,5-14,25H2,1-4H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyHGRKDJMPVYYFKE-DRVDAXMPSA-N
XLogP0.91
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462860) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC1(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)(C)C)C2)CC1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is HGRKDJMPVYYFKE-DRVDAXMPSA-N. The full InChI is InChI=1S/C24H46N6O2/c1-23(2,3)15-10-16(24(32-4)7-8-24)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-5-6-17(25)14-30/h15-19,21-22,27-29H,5-14,25H2,1-4H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 450.67 g/mol, XLogP of 0.91, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxycyclopropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).