N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine

C30H62N6O3 — CID 139553520

IUPACN-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine
SMILESCCN1CC(CCN2CC(CCN3CCOC[C@@H]3CNC(C)C)OC[C@H]2CNC(C)C)OCC1CNC(C)C
InChIInChI=1S/C30H62N6O3/c1-8-34-18-29(38-21-27(34)16-32-24(4)5)10-12-36-19-30(39-22-28(36)17-33-25(6)7)9-11-35-13-14-37-20-26(35)15-31-23(2)3/h23-33H,8-22H2,1-7H3/t26-,27?,28+,29?,30?/m0/s1
InChIKeyDPEGRKQEYMJKLT-HXBKLUHRSA-N
MW554.87 g/mol
LogP1.62
Rot. Bonds16

About N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine

N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine (PubChem CID 139553520) has the molecular formula C30H62N6O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine
PubChem CID139553520
Molecular FormulaC30H62N6O3
Molecular Weight554.87 g/mol
Exact Mass554.49
IUPAC NameN-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine
SMILESCCN1CC(CCN2CC(CCN3CCOC[C@@H]3CNC(C)C)OC[C@H]2CNC(C)C)OCC1CNC(C)C
InChIInChI=1S/C30H62N6O3/c1-8-34-18-29(38-21-27(34)16-32-24(4)5)10-12-36-19-30(39-22-28(36)17-33-25(6)7)9-11-35-13-14-37-20-26(35)15-31-23(2)3/h23-33H,8-22H2,1-7H3/t26-,27?,28+,29?,30?/m0/s1
InChIKeyDPEGRKQEYMJKLT-HXBKLUHRSA-N
XLogP1.62
TPSA73.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.87
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine (CID 139553520) is N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine is CCN1CC(CCN2CC(CCN3CCOC[C@@H]3CNC(C)C)OC[C@H]2CNC(C)C)OCC1CNC(C)C.
What is the InChIKey of N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine?
The InChIKey is DPEGRKQEYMJKLT-HXBKLUHRSA-N. The full InChI is InChI=1S/C30H62N6O3/c1-8-34-18-29(38-21-27(34)16-32-24(4)5)10-12-36-19-30(39-22-28(36)17-33-25(6)7)9-11-35-13-14-37-20-26(35)15-31-23(2)3/h23-33H,8-22H2,1-7H3/t26-,27?,28+,29?,30?/m0/s1.
What are the key properties of N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine?
N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine has a molecular weight of 554.87 g/mol, XLogP of 1.62, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-4-[2-[(5R)-4-[2-[4-ethyl-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]-5-[(propan-2-ylamino)methyl]morpholin-2-yl]ethyl]morpholin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 139553520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).