2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide

C26H50N6O2 — CID 162462805

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1CCC(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)C)C2)CC1
InChIInChI=1S/C26H50N6O2/c1-16(2)18-11-19(17-6-8-22(34-3)9-7-17)13-21(12-18)30-25-23(24(28)33)14-29-26(31-25)32-10-4-5-20(27)15-32/h16-23,25-26,29-31H,4-15,27H2,1-3H3,(H2,28,33)/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1
InChIKeyMZTWRXFXWOITSZ-IKVPFUAPSA-N
MW478.73 g/mol
LogP1.55
Rot. Bonds7

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462805) has the molecular formula C26H50N6O2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462805
Molecular FormulaC26H50N6O2
Molecular Weight478.73 g/mol
Exact Mass478.40
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1CCC(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)C)C2)CC1
InChIInChI=1S/C26H50N6O2/c1-16(2)18-11-19(17-6-8-22(34-3)9-7-17)13-21(12-18)30-25-23(24(28)33)14-29-26(31-25)32-10-4-5-20(27)15-32/h16-23,25-26,29-31H,4-15,27H2,1-3H3,(H2,28,33)/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1
InChIKeyMZTWRXFXWOITSZ-IKVPFUAPSA-N
XLogP1.55
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 51.55
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-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462805) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC1CCC(C2CC(NC3NC(N4CCC[C@H](N)C4)NCC3C(N)=O)CC(C(C)C)C2)CC1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is MZTWRXFXWOITSZ-IKVPFUAPSA-N. The full InChI is InChI=1S/C26H50N6O2/c1-16(2)18-11-19(17-6-8-22(34-3)9-7-17)13-21(12-18)30-25-23(24(28)33)14-29-26(31-25)32-10-4-5-20(27)15-32/h16-23,25-26,29-31H,4-15,27H2,1-3H3,(H2,28,33)/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 478.73 g/mol, XLogP of 1.55, 7 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-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).